Обзор возможностей

• Структура молекулы и спектроскопические константы для основного электронного состояния.
• Потенциальные функции.
• Дипольные моменты.
• Моменты переходов.
• Колебательные и вращательно-колебательные энергии и волновые функции, изотопические эффекты.
• Расчетные и экспериментальные спектры высокого разрешения в диапазоне от МВ до ИК.
• Решение прямой спектроскопической задачи (моделирование спектра по заданным параметрам гамильтониана и дипольного момента).
• Загрузка полученных результатов в формате текстовых файлов на компьютер пользователя.
• Сохранение полученных результатов на сервере и их сравнение (для зарегистрированных пользователей).
• Загрузка спектров пользователя на сервер и их сравнение со спектрами, полученными с помощью системы (для зарегистрированных пользователей).

Natural languages have words for all the operators of first-order logic, modal logic, and many logics that have yet to be invented. They also have words and phrases for everything that anyone has ever discovered, assumed, or imagined. Aristotle invented formal logic as a tool (organon) for analyzing and reasoning about the ontologies implicit in language. Yet some linguists and logicians took a major leap beyond Aristotle: they claimed that there exists a special kind of logic at the foundation of all NLs, and the discovery of that logic would be the key to harnessing their power and implementing them in computer systems. Projects in artificial intelligence developed large systems based on complex versions of logic, yet those systems are fragile and limited in comparison to the robust and immensely expressive natural languages. Formal logics are too inflexible to be the foundation for language; instead, logic and ontology are abstractions from language. This reversal turns many theories about language upside down, and it has profound implications for the design of automated systems for reasoning and language understanding. This article analyzes these issues in terms of Peirce’s semiotics and Wittgenstein’s language games. The resulting analysis leads to a more dynamic, flexible, and extensible basis for ontology and its use in formal and informal reasoning.

A great challenge in information visualization today is to provide models and software that effectively integrate the graphics contentof scenes with domain-specific knowledge so that the users caneffectively query, interpret, personalize and manipulate the visualized information [1]. Moreover, it is important that the intelligent visualization applications are interoperable in the semantic web environment and thus, require that the models and software supporting them integrate state-of-the-art international standards forknowledge representation, graphics and multimedia. In this paper,we present a model, a methodology and a software framework forthe semantic web (Intelligent 3D Visualization Platform – I3DVP)for the development of interoperable intelligent visualization applications that support the coupling of graphics and virtual reality scenes with domain knowledge of different domains. The graphics content and the semantics of the scenes are married into a consistent and cohesive ontological model while at the same time knowledge-based techniques for the querying, manipulation, and semantic personalization of the scenes are introduced. We also provide methods for knowledge driven information visualization and visualization-aided decision making based on inference by reasoning.

This work presents the development of a graphics ontology for natural language interfaces. In a first phase, the ontology was developed in a standard way, based on documentations and textbooks for graphics systems as well as existing ontologies. In the second phase, we collected sets of natural language instructions to create and modify graphic images from human subjects. In these sentences, people describe actions to create or modify images; graphic objects and shapes; and features of shapes, like size, colour, and orientation. When analyzing these sentences, we found that some concepts associated with shape features needed to be added to or modified in the ontology. The ontology was then integrated with a natural language interface and a graphics generation module, yielding the Lang 2Graph system. The Lang2Graph system accepts verbal instructions in the graphics domain as input and creates corresponding images as output. We tested the Lang2Graph system using a subset of the collected sentences as input. We determined the correctness of the created output images using two methods: an objective, feature-based measurement of the  goodness of fit of the created image, and a corresponding objective evaluation by human users. The results of the tests showed that the system performed at an accuracy level of ~80% and over.

Thanks to considerable progress in quantum technologies, the trend today is to redefine all SI base units from fundamental constants and we discuss strategies to achieve this goal. We first outline the present situation of each of the seven base units and examine the choice of fundamental constants which can reasonably be fixed. A critical issue is how we should redefine the unit of mass in the context of modern relativistic quantum theory. At the microscopic level the link of mass with proper time as conjugate variables in the quantum phase S/h is well established. This link strongly suggests that we should fix the value of Planck’s constant h, thus defining mass through a de Broglie-Compton frequency mc²/h. This frequency can be accurately measured for atomic and molecular species by atom interferometry. The main difficulty is then to bridge the gap with the macroscopic scale for which phases are usually scrambled by decoherence and where all mechanical quantities are built from the classical action S only without connexion to a quantum phase. Two ways are now being explored to make this connexion: either the electric kilogram which uses recent progress in quantum electrical metrology or atom interferometry combined with the Avogadro number determination using a silicon sphere. Consequences for a new definition of the unit will be explored as the two methods hopefully converge towards an accurate value of Planck’s constant. Another important choice is the electric charge connecting electrical and mechanical units: we could keep Planck’s charge and vacuum properties μ₀ and Z₀, which is the case today or shift to a fixed electric charge e which seems to be the favourite choice for to-morrow. We recall that temperature and time are linked through Boltzmann’s constant and there is a general agreement to fix that constant after suitable measurements. Finally the unit of time is looking for a new more universal and accurate definition based on Bohr frequencies corresponding to higher and higher frequency clocks. A last challenge is  to produce a unified framework for fundamental metrology in which  all base quantities and relevant fundamental constants appear naturally and consistently. We suggest a generalized 5D framework in  which both gravito-inertial and electromagnetic interactions have a natural geometrical signification and in which all measurements can  be reduced to phase determinations by optical or matter-wave interferometry.

The BioModels database contains biochemical network models in SBML format, in which the biochemical meaning of elements is specified by MIRIAM-compliant RDF annotations. We used these annotations to define a similarity measure for models, scoring the overlap of the biochemical systems described. Based on this score, we used two-way clustering to detect groups of similar models and groups of co-occuring model elements. To recognize and compare biochemical elements, we used routines from the software semanticSBML. A Python script extracts all MIRIAM annotations (regardless of their qualifiers) using the semanticSBML annotation classes. The result is a matrix in which the rows represent the models (e.g. BioModel 001), while the columns represent specific annotations (e.g. urn:miriam:reactome:REACT_15422). A matrix element is set to 1 if an identifier occurs in a model and to 0 otherwise. This matrix was used as an input for a hierarchical clustering algorithm (implemented in Matlab) and the clustered matrix was visualized. Model clustering allows to detect models describing similar biochemical processes (e.g. glycolysis) and their specific common elements. This may help to find candidate models for completing a given initial model, which could then be merged using semanticSBML.

Background
Appearing in a wide variety of contexts, biochemical ‘small molecules’ are a core element of biomedical data. Chemical ontologies, which provide stable identifiers and a shared vocabulary for use in referring to such biochemical small molecules, are crucial to enable the interoperation of such data. One such chemical ontology is ChEBI (Chemical Entities of Biological Interest), a candidate member ontology of the OBO Foundry. ChEBI is a publicly available, manually annotated database of chemical entities and contains around 18000 annotated entities as of the last release (May 2009). ChEBI provides stable unique identifiers for chemical entities; a controlled vocabulary in the form of recommended names (which are unique and unambiguous), common synonyms, and systematic chemical names; cross-references to other databases; and a structural and role-based classification within the ontology. ChEBI is widely used for annotation of chemicals within biological databases, text-mining, and data integration. ChEBI can be accessed online at http://www.ebi.ac.uk/chebi/ and the full dataset is available for download in various formats including SDF and OBO.
Automated Classification
The selection of chemical entities for inclusion in the ChEBI database is user-driven. As the use of ChEBI has grown, so too has the backlog of user-requested entries. Inevitably, the annotation backlog creates a bottleneck, and to speed up the annotation process, ChEBI has recently released a submission tool which allows community submissions of chemical entities, groups, and classes. However, classification of chemical entities within the ontology is a difficult and niche activity, and it is unlikely that the community as a whole will be able or willing to correctly and consistently classify each submitted entity, creating required classes where they are missing. As a result, it is likely that while the size of the database grows, the ontological classification will become less sophisticated, unless the classification of new entities is assisted computationally. In addition, the ChEBI database is expecting substantial size growth in the next year, so automatic classification, which has up till now not been possible, is urgently required. Automatic classification would also enable the ChEBI ontology classes to be applied to other compound databases such as PubChem.
Description Logic Reasoning
Description logic based reasoning technology is a prime candidate for development of such an automatic classification system as it allows the rules of the classification system to be encoded within the knowledgebase. Already at 18000 entities, ChEBI is a fair size for a real-world application of description logic reasoning technology, and as the ontology is enhanced with a richer density of asserted relationships, the classification will become more complex and challenging. We have successfully tested a description logic-based classification of chemical entities based on specified structural properties using the hypertableaux-based HermiT reasoner, and found it to be sufficiently efficient to be feasible for use in a production environment on a database of the size that ChEBI is now. However, much work still remains to enrich the ChEBI knowledgebase itself with the properties needed to provide the formal class definitions for use in the automated classification, and to assess the efficiency of the available description logic reasoning technology on a database the size of ChEBI’s forecast future growth.
Acknowledgements
ChEBI is funded by the European Commission under SLING, grant agreement number 226073 (Integrating Activity) within Research Infrastructures of the FP7 Capacities Specific Programme, and by the BBSRC, grant agreement number BB/G022747/1 within the “Bioinformatics and biological resources” fund.

A key issue in semantic reasoning is the computational complexity of inference tasks on expressive ontology languages such as OWL DL and OWL 2 DL. Theoretical works have established worst-case complexity results for reasoning tasks for these languages. However, hardness of reasoning about individual ontologies has not been adequately characterised. In this paper, we conduct a systematic study to tackle this problem using machine learning techniques, covering over 350 real-world ontologies and four state-of-the-art, widely-used OWL 2 reasoners. Our main contributions are two-fold. Firstly, we learn various classiers that accurately predict classication time for an ontology based on its metric values. Secondly, we identify a number of metrics that can be used to effectively predict reasoning performance. Our prediction models have been shown to be highly eective, achieving an accuracy of over 80%.

How to provide scalable and quality guaranteed approximation for query answering over expressive description logics (DLs) is an important problem in knowledge representation (KR). This is a pressing issue, in particular due to the fact that, for the widely used standard Web Ontology Language OWL, whether conjunctive query answering is decidable is still an open problem. Pan and Thomas propose a soundness guaranteed approximation, which transforms an ontology in a more expressive DL to its least upper bound approximation in a tractable DL. In this paper, we investigate a completeness guaranteed approximation, based on transformations of both the source ontology and input queries. We have implemented both soundness guaranteed and completeness guaranteed approximations in our TrOWL ontology reasoning infrastructure.

The Internet is a giant semiotic system. It is a massive collection of Peirce’s three kinds of signs: icons, which show the form of something; indices, which point to something; and symbols, which represent something according to some convention. But current proposals for ontologies and metadata have overlooked some of the most important features of signs. A sign has three aspects: it is (1) an entity that represents (2) another entity to (3) an agent. By looking only at the signs themselves, some metadata proposals have lost sight of the entities they represent and the agents — human, animal, or robot — which interpret them. With its three branches of syntax, semantics, and pragmatics, semiotics provides guidelines for organizing and using signs to represent something to someone for some purpose. Besides representation, semiotics also supports methods for translating patterns of signs intended for one purpose to other patterns intended for different but related purposes. This article shows how the fundamental semiotic primitives are represented in semantically equivalent notations for logic, including controlled natural languages and various computer languages.

An accurate line list for calcium oxide is presented covering transitions between all bound ro-vibronic levels from the five lowest electronic states X, Ap, A, astate, and bstate. The ro-vibronic energies and corresponding wavefunctionts were obtained by solving the fully coupled Schr"{o}dinger equation. textit{Ab initio} potential energy, spin-orbit, and electronic angular momentum curves were refined by fitting to the experimental frequencies and experimentally derived energies available in the literature. Using our refined model we could (i) reassign the vibronic states for a large portion of the experimentally derived energies [van Groenendael A., Tudorie M., Focsa C., Pinchemel B., Bernath P. F., 2005, J. Mol. Spectrosc., 234, 255], (ii) extended this list of energies to J=79-118 and (iii) suggest a new description of the resonances from the A--X system. We used high level textit{ab initio} electric dipole moments reported previously [Khalil H., Brites V., Le Quere F., Leonard C., 2011, Chem. Phys., 386, 50] to compute the Einstein A coefficients. Our work is the first fully coupled description of this system. Our line list is the most complete catalogue of spectroscopic transitions available for ⁴⁰CaO and is applicable for temperatures up to at least 5000°K. CaO has yet to be observed astronomically but its transitions are characterised by being particularly strong which should facilitate its detection. The CaO line list is made available in an electronic form as supplementary data to this article and at url{www.exomol.com}.

In this paper we present a common framework for investigating the problem of combining ontology and rule languages. The focus of this paper is in the context of Semantic Web (SW), but the approach can be applied in any Description Logics (DL) based system. In the last part, we will show how rules are strictly related to queries. We claim that any choice of rule language for the semantic web should clearly define its semantics.

This datasheet updated: 2nd October 2001.

Databases maintained at the CfA and elsewhere
Several databases are hosted at the CfA, including the Kurucz Atomic Linelist, the KELLY Atomic and Ionic UV/VUV Linelist, archived CfA Molecular Data, and the SAO92 database. In addition, this page contains a compilation of links to some external databases useful for astrophysical applications and for atomic and molecular spectroscopy.

The HITRAN Database
The HITRAN compilation of the SAO (HIgh resolution TRANmission molecular absorption database) is used for predicting and simulating transmission and emission of light in atmospheres. It is the world-standard database in molecular spectroscopy. The journal article describing it is the most cited reference in the geosciences. There are presently about 5000 HITRAN users world-wide. Applications include NASA Earth observations, the Department of Energy Atmospheric Radiation Measurement program for monitoring climate change, DoD surveillance of aircraft and rockets, and process control in industry.

Schwenke-Partridge (PS)

PS is calculated linelist (positions, intensities, lower state energies and quantum identifications) for water molecule. All calculations have been done by Dr. S.A. Tashkun (Institute of Atmospheric Optics, Tomsk, Russia) using the VTET computer code [3-4], developed by Dr. D.W. Schwenke (NASA Ames Research Center, USA), potential energy surface [2] and dipole moment surface [1]. Calculations cover nine isotopomers of the water molecule: H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, HD¹⁶O, HD¹⁸O, HD¹⁷O, D₂¹⁶O, D₂¹⁸O, and D₂¹⁷O. Three versions of the PS linelist were generated for each isotopomer.

The first version called atmospheric one has the reference temperature T_ref = 296 K and the intensity cutoff 10^-30 cm^-1/(molecule*cm^-2) at 296 K.
The second version is for high-temperature applications. It has the reference temperature T_ref = 1000 K and the intensity cutoff 10^-27 cm^-1/(molecule*cm^-2) at 1000 K.
The third version has the reference temperature T_ref =3000 K and the intensity cutoff 10^-25 cm^-1/ (molecule*cm^-2) at 3000 K. It icludes spectral lines only for four most common isotopomers and available in SPECHOT system only.
For all versions the highest value of the rotational quantum number J is 28. The spectral range is 0-28500 cm^-1. Values of the total partition function Q(T) obtained by direct summation of energy levels for the 0-3000 K temperature interval are supplied together with the linelists. Two types of quantum identification for each calculated transitions are given. The first one is based on the normal mode approach and is widely accepted. It should be stressed, however, that this identification is unreliable for high exited states. The second one is based on the rovibrational symmetry s of an energy level (A₁, A₂, B₁, B₂ for the C_2v point group and A', A" for the C_s point group) and the ranking index n of the energy level in a (s, J) Hamiltonian block. This identification is absolute in the sense that it unambiguously labels any energy level.

The computations of the spectral characteristics for isotopologues of water molecule (H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, HD¹⁶O, HD¹⁸O, D₂¹⁶O, D₂¹⁸O and D₂¹⁷O) were done in 2007.  The computations of the spectral characteristics for isotopologues of water molecule (HT¹⁶O, TD¹⁶O, HD¹⁷O, T₂¹⁶O and T₂¹⁸O) were done in 2010.

The main publications

1. D.W. Schwenke, H. Partridge, Convergence testing of the analytic representation of an ab initio dipole moment function for water: Improved fitting yields improved intensities // J. Chem. Phys. 113, 6592-6597 (2000)
2. H. Partridge, D.W. Schwenke, The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data // J. Chem. Phys. 106, 4618-4639 (1997)
3. D.W. Schwenke, Erratum to "D.W. Schwenke, J. Phys. Chem. 100, 2867 (1996)" // J. Phys. Chem. 100, 18 884 (1996)
4. D.W. Schwenke, Variational calculations of ro-vibrational energy levels and transition intensities for tetratomic molecules // J. Phys. Chem. 100, 2867 (1996)

Швенке-Партридж (PS)

PS - расчетный список линий молекулы воды, содержащий частоты переходов, интенсивности, нижние энергии и квантовую идентификацию колебательно-вращательных переходов молекулы воды. Расчет выполнил С.А. Ташкун в Институте оптики атмосферы СО РАН (Томск) с использованием программного комплекса VTET [3,4] Давида Швенке (НАСА, США). ). Для расчетов использовались модели функции потенциальной энергии [1] и функции дипольного момента молекулы воды [2], опубликованные Швенке и Партриджем в 1997 и 2000 годах.

Расчеты охватывают 9 изотопов молекулы воды: H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, HD¹⁶O, HD¹⁸O и HD¹⁷O, D₂¹⁶O, D₂¹⁸O и D₂¹⁷O.
Для каждого изотопа сгенерированы три версии списка линий. Версия для атмосферных приложений была рассчитана при температуре T_ref = 296 K и отсечки по интенсивности 10^-28 cm^-1/(molecule*cm^-2) при той же температуре.
Вторая версия предназначена для высокотемпературных приложений. Для нее температура и отсечка равны T_ref = 1000 K и 10^-27 cm^-1/(molecule*cm^-2) при 1000 K, соответственно.
Третья версия предназначена для высокотемпературных приложений. Для нее температура и отсечка равны T_ref = 3000 K и 10^-25 cm^-1/(molecule*cm^-2) при 3000 K, соответственно. Она включает спектральные линии только четырех первых изотопов и доступна только в системе SPECHOT.
Для всех версий максимальное значение вращательного квантового числа J равняется 30. Частотный диапазон охватывает 0-28500 cm^-1. Методом прямого суммирования уровней энергии для каждого изотопа насчитаны также значения полной partition функции Q(T) для температурного диапазона 0-3000K. Для каждой линии приводятся две идентификации. Первая, основанная на методе нормальных мод, является повсеместно принятой. Следует, однако, подчеркнуть, что она ненадежна для высоковозбужденных состояний. Вторая идентификация основана на колебательно-вращательной симметрии s уровня энергии (A₁, A₂, B₁, B₂ для группы C_2v и A', A" - для группы C_s) и индексе n, который нумерует уровни энергии (s, J) блока гамильтониана в возрастающем порядке. Эта идентификация является абсолютной в том смысле, что позволяет пометить любой уровень энергии однозначным образом.

Расчеты были выполнены в 2007 году для изотопологов H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, HD¹⁶O, HD¹⁸O, D₂¹⁶O, D₂¹⁸O и D₂¹⁷O  и в 2010 для изотопологов HT¹⁶O, TD¹⁶O, HD¹⁷O,  T₂¹⁶O и T₂¹⁸O.

Основные публикации:

1. D.W. Schwenke, H. Partridge, Convergence testing of the analytic representation of an ab initio dipole moment function for water: Improved fitting yields improved intensities // J. Chem. Phys. 113, 6592-6597 (2000)
2. H. Partridge, D.W. Schwenke, The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data // J. Chem. Phys. 106, 4618-4639 (1997)
3. . D.W. Schwenke, Erratum to "D.W. Schwenke, J. Phys. Chem. 100, 2867 (1996)" // J. Phys. Chem. 100, 18 884 (1996)
4. D.W. Schwenke, Variational calculations of ro-vibrational energy levels and transition intensities for tetratomic molecules // J. Phys. Chem. 100, 2867 (1996)

Данные скачаны с сайта (spectra.iao.ru) 23 января 2015 г.

The OWL 2 Web Ontology Language, informally OWL 2, is an ontology language for the Semantic Web with formally defined meaning. OWL 2 ontologies provide classes, properties, individuals, and data values and are stored as Semantic Web documents. OWL 2 ontologies can be used along with information written in RDF, and OWL 2 ontologies themselves are primarily exchanged as RDF documents. The OWL 2 Document Overview describes the overall state of OWL 2, and should be read before other OWL 2 documents.
This document specifies an XML serialization for OWL 2 that mirrors its structural specification. An XML schema defines this syntax and is available as a separate document, as well as being included here.

The OWL 2 Web Ontology Language, informally OWL 2, is an ontology language for the Semantic Web with formally defined meaning. OWL 2 ontologies provide classes, properties, individuals, and data values and are stored as Semantic Web documents. OWL 2 ontologies can be used along with information written in RDF, and OWL 2 ontologies themselves are primarily exchanged as RDF documents. The OWL 2 Document Overview describes the overall state of OWL 2, and should be read before other OWL 2 documents.
This document specifies a syntax and semantics for incorporating linear equations with rational coefficients solved in the reals in OWL 2.

The RDF and OWL Recommendations use the simple types from XML Schema. This document addresses three questions left unanswered by these Recommendations: Which URIref should be used to refer to a user defined datatype? Which values of which XML Schema simple types are the same? How to use the problematic xsd:duration in RDF and OWL? In addition, we further describe how to integrate OWL DL with user defined datatypes (in appendix B).

This document presents an ontology of temporal concepts, OWL-Time (formerly DAML-Time) [4,10], for describing the temporal content of Web pages and the temporal properties of Web services. The ontology provides a vocabulary for expressing facts about topological relations among instants and intervals, together with information about durations, and about datetime information. We also demonstrate in detail, using the Congo.com and Bravo Air examples from OWL-S [11], how this time ontology can be used to support OWL-S, including use cases for defining input parameters and (conditional) output parameters. A use case for meeting scheduling is also shown. In the appendix we also describe a time zone resource in OWL we developed for not only the US but also the entire world, including the time zone ontology, the US time zone instances, and the world time zone instances.

This document presents a standard conversion of Princeton WordNet to RDF/OWL. It describes how it was converted and gives examples of how it may be queried for use in Semantic Web applications.

Modelling various descriptive "features" (also known variously as "qualities", "attributes" or "modifiers") is a frequent requirement when creating ontologies. For example: "size" may describe persons or other physical objects and be constrained to take the values "small", "medium" or "large"; rank may describe military officers and restricted to a specific list of values depending on the military organisation. In OWL such descriptive features are modelled as properties whose range specifies the constraints on the values that the property can take on. This document describes two methods to represent such features and their specified values: 1) as partitions of classes; and 2) as enumerations of individuals. It does not discuss the use of datatypes to represent lists of values.

The OWL 2 Web Ontology Language, informally OWL 2, is an ontology language for the Semantic Web with formally defined meaning. OWL 2 ontologies provide classes, properties, individuals, and data values and are stored as Semantic Web documents. OWL 2 ontologies can be used along with information written in RDF, and OWL 2 ontologies themselves are primarily exchanged as RDF documents. The OWL 2 Document Overview describes the overall state of OWL 2, and should be read before other OWL 2 documents.
The Manchester syntax is a user-friendly compact syntax for OWL 2 ontologies; it is frame-based, as opposed to the axiom-based other syntaxes for OWL 2. The Manchester Syntax is used in the OWL 2 Primer, and this document provides the language used there. It is expected that tools will extend the Manchester Syntax for their own purposes, and tool builders may collaboratively extend the common language.

This document addresses the issue of using classes as property values in OWL and RDF Schema. It is often convenient to put a class (e.g., Animal) as a property value (e.g., topic or book subject) when building an ontology. While OWL Full and RDF Schema do not put any restriction on using classes as property values, in OWL DL and OWL Lite most properties cannot have classes as their values. We illustrate the direct approach for representing classes as property values in OWL-Full and RDF Schema. We present various alternative mechanisms for representing the required information in OWL DL and OWL Lite. For each approach, we discuss various considerations that the users should keep in mind when choosing the best approach for their purposes.

This document specifies usage scenarios, goals and requirements for a web ontology language. An ontology formally defines a common set of terms that are used to describe and represent a domain. Ontologies can be used by automated tools to power advanced services such as more accurate web search, intelligent software agents and knowledge management.

This description of OWL, the Web Ontology Language being designed by the W3C Web Ontology Working Group, contains a high-level abstract syntax for both OWL DL and OWL Lite, sublanguages of OWL. A model-theoretic semantics is given to provide a formal meaning for OWL ontologies written in this abstract syntax. A model-theoretic semantics in the form of an extension to the RDF semantics is also given to provide a formal meaning for OWL ontologies as RDF graphs (OWL Full). A mapping from the abstract syntax to RDF graphs is given and the two model theories are shown to have the same consequences on OWL ontologies that can be written in the abstract syntax.

An OWL-RDF parser takes an RDF/XML file and attempts to construct an OWL ontology that corresponds to the triples represented in the RDF. This document describes a basic strategy that could be used in such a parser. Note that this is not intended as a complete specification, but hopefully provides enough information to point the way towards how one would build a parser that will deal with a majority of (valid) OWL ontologies.
For example, we do not discuss the implementation or handling of owl:imports here, nor do we address in depth issues concerned with spotting some of the more obscure violations of the DL/Lite rules.

The OWL Web Ontology Language is designed for use by applications that need to process the content of information instead of just presenting information to humans. OWL facilitates greater machine interpretability of Web content than that supported by XML, RDF, and RDF Schema (RDF-S) by providing additional vocabulary along with a formal semantics. OWL has three increasingly-expressive sublanguages: OWL Lite, OWL DL, and OWL Full.
This document is written for readers who want a first impression of the capabilities of OWL. It provides an introduction to OWL by informally describing the features of each of the sublanguages of OWL. Some knowledge of RDF Schema is useful for understanding this document, but not essential. After this document, interested readers may turn to the OWL Guide for more detailed descriptions and extensive examples on the features of OWL. The normative formal definition of OWL can be found in the OWL Semantics and Abstract Syntax.

The World Wide Web as it is currently constituted resembles a poorly mapped geography. Our insight into the documents and capabilities available are based on keyword searches, abetted by clever use of document connectivity and usage patterns. The sheer mass of this data is unmanageable without powerful tool support. In order to map this terrain more precisely, computational agents require machine-readable descriptions of the content and capabilities of Web accessible resources. These descriptions must be in addition to the human-readable versions of that information.
The OWL Web Ontology Language is intended to provide a language that can be used to describe the classes and relations between them that are inherent in Web documents and applications.
This document demonstrates the use of the OWL language to
1. formalize a domain by defining classes and properties of those classes,
2. define individuals and assert properties about them, and
3. reason about these classes and individuals to the degree permitted by the formal semantics of the OWL language.
The sections are organized to present an incremental definition of a set of classes, properties and individuals, beginning with the fundamentals and proceeding to more complex language components.

The Web Ontology Language OWL is a semantic markup language for publishing and sharing ontologies on the World Wide Web. OWL is developed as a vocabulary extension of RDF (the Resource Description Framework) and is derived from the DAML+OIL Web Ontology Language. This document contains a structured informal description of the full set of OWL language constructs and is meant to serve as a reference for OWL users who want to construct OWL ontologies.

This document contains and presents test cases for the Web Ontology Language (OWL) approved by the Web Ontology Working Group. Many of the test cases illustrate the correct usage of the Web Ontology Language (OWL), and the formal meaning of its constructs. Other test cases illustrate the resolution of issues considered by the Working Group. Conformance for OWL documents and OWL document checkers is specified.

This document specifies XML presentation syntax for OWL, which is defined as a dialect similar to OWL Abstract Syntax [OWL Semantics]. It is not intended to be a normative specification. Instead, it represents a suggestion of one possible XML presentation syntax for OWL.

A new hot line list is calculated for ¹²CH₄ in its ground electronic state. This line list, called 10to10, contains 9.8 billion transitions and should be complete for temperatures up to 1500 K. It covers the wavelengths longer than 1 μm and includes all transitions to upper states with energies below hc = 18,000 cm^-1 and rotational excitation up to J=39. The line list is computed using the eigenvalues and eigenfunctions of CH₄ obtained by variational solution of the Schrodinger equation for the rotation-vibration motion of nuclei employing program TROVE. An ab initio dipole moment surface and a new 'spectroscopic' potential energy surface are used. Detailed comparisons with other available sources of methane transitions including HITRAN, experimental compilations and other theoretical line lists show that these sources lack transitions both higher temperatures and near infrared wavelengths. This line list is suitable for modelling atmospheres of cool stars and exoplanets. It is available from the CDS database as well as at www.exomol.com.

arXiv:1401.4212v1 [astro-ph.EP] 17 Jan 2014

The status of laboratory spectroscopic data for exoplanet characterisation missions such as EChO is reviewed. For many molecules (eg H₂O, CO, CO₂, H⁺₃ , O₂, O₃) the data are already available. For the other species work is actively in progress constructing this data. Much of the is work is being undertaken by ExoMol project (www.exomol.com). This information will be used to construct and EChO-specific spectroscopic database.

We present 'BYTe', a comprehensive 'hot' line list for the ro-vibrational transitions of ammonia, ¹⁴NH₃, in its ground electronic state. This line list has been computed variationally using the program suite TROVE, a new spectroscopically-determined potential energy surface and an ab initio dipole moment surface. BYTe, is designed to be used at all temperatures up to 1500K. It comprises 1137650964 transitions in the frequency range from 0 to 12000 cm^-1, constructed from 1366519 energy levels below 18000 cm^-1 having J values below 36. Comparisons with laboratory data confirm the accuracy of the line list which is suitable for modelling a variety of astrophysical problems including the atmospheres of extrasolar planets and brown dwarfs.

Institute of Atmospheric Optics of Siberian Branch of the Russian Academy of Science (IAO SB RAS) is an institute of the Russian Academy of Science.

The primary objective of the Institute is to perform basic research in the field of atmospheric optics, as well as to design and fabricate new devices for this research. In recent years, the particular attention is paid to development of software and databases to support the research activity.

Institute of Atmospheric Optics has unique monitoring stations (Siberian lidar station, TOR station, aerosol station) for long-term systematic monitoring of atmospheric parameters and regularly organizes research missions to different regions of Russia and the world in order to conduct field measurements and reveal regularities in the behavior of atmospheric parameters.

The OWL 2 Web Ontology Language, informally OWL 2, is an ontology language for the Semantic Web with formally defined meaning. OWL 2 ontologies provide classes, properties, individuals, and data values and are stored as Semantic Web documents. OWL 2 ontologies can be used along with information written in RDF, and OWL 2 ontologies themselves are primarily exchanged as RDF documents. The OWL 2 Document Overview describes the overall state of OWL 2, and should be read before other OWL 2 documents.
The meaningful constructs provided by OWL 2 are defined in terms of their structure. As well, a functional-style syntax is defined for these constructs, with examples and informal descriptions. One can reason with OWL 2 ontologies under either the RDF-Based Semantics [OWL 2 RDF-Based Semantics] or the Direct Semantics [OWL 2 Direct Semantics]. If certain restrictions on OWL 2 ontologies are satisfied and the ontology is in OWL 2 DL, reasoning under the Direct Semantics can be implemented using techniques well known in the literature.

The OWL 2 Web Ontology Language, informally OWL 2, is an ontology language for the Semantic Web with formally defined meaning. OWL 2 ontologies provide classes, properties, individuals, and data values and are stored as Semantic Web documents. OWL 2 ontologies can be used along with information written in RDF, and OWL 2 ontologies themselves are primarily exchanged as RDF documents. The OWL 2 Document Overview describes the overall state of OWL 2, and should be read before other OWL 2 documents.
This document provides a non-normative quick reference guide to the OWL 2 language. It also provides links to other documents, including the OWL 2 Primer for language introduction and examples, the OWL 2 Structural Specification and Functional Syntax document for more details of the functional syntax,

The OWL 2 Web Ontology Language, informally OWL 2, is an ontology language for the Semantic Web with formally defined meaning. OWL 2 ontologies provide classes, properties, individuals, and data values and are stored as Semantic Web documents. OWL 2 ontologies can
be used along with information written in RDF, and OWL 2 ontologies themselves are primarily exchanged as RDF documents. The OWL 2 Document Overview describes the overall state of OWL 2, and should be read before other OWL 2 documents.
This document provides a specification of several profiles of OWL 2 which can be more simply and/or efficiently implemented. In logic, profiles are often called fragments. Most profiles are defined by placing restrictions on the structure of OWL 2 ontologies. These restrictions have been specified by modifying the productions of the functional-style syntax.

The OWL 2 Web Ontology Language, informally OWL 2, is an ontology language for the Semantic Web with formally defined meaning. OWL 2 ontologies provide classes, properties, individuals, and data values and are stored as Semantic Web documents. OWL 2 ontologies can be used along with information written in RDF, and OWL 2 ontologies themselves are primarily exchanged as RDF documents. The OWL 2 Document Overview describes the overall state of OWL 2, and should be read before other OWL 2 documents.
This primer provides an approachable introduction to OWL 2, including orientation for those coming from other disciplines, a running example showing how OWL 2 can be used to represent first simple information and then more complex information, how OWL 2 manages ontologies, and finally the distinctions between the various sublanguages of OWL 2.

The OWL 2 Web Ontology Language, informally OWL 2, is an ontology language for the Semantic Web with formally defined meaning. OWL 2 ontologies provide classes, properties, individuals, and data values and are stored as Semantic Web documents. OWL 2 ontologies can be used along with information written in RDF, and OWL 2 ontologies themselves are primarily exchanged as RDF documents. The OWL 2 Document Overview describes the overall state of OWL 2, and should be read before other OWL 2 documents.
This document is a simple introduction to the new features of the OWL 2 Web Ontology Language, including an explanation of the differences between the initial version of OWL and OWL 2. The document also presents the requirements that have motivated the design of the main new features, and their rationale from a theoretical and implementation perspective.

The OWL 2 Web Ontology Language, informally OWL 2, is an ontology language for the Semantic Web with formally defined meaning. OWL 2 ontologies provide classes, properties, individuals, and data values and are stored as Semantic Web documents. OWL 2 ontologies can be used along with information written in RDF, and OWL 2 ontologies themselves are primarily exchanged as RDF documents. The OWL 2 Document Overview describes the overall state of OWL 2, and should be read before other OWL 2 documents.
This document defines the mapping of OWL 2 ontologies into RDF graphs, and vice versa.

The OWL 2 Web Ontology Language, informally OWL 2, is an ontology language for the Semantic Web with formally defined meaning. OWL 2 ontologies provide classes, properties, individuals, and data values and are stored as Semantic Web documents. OWL 2 ontologies can be used along with information written in RDF, and OWL 2 ontologies themselves are primarily exchanged as RDF documents. The OWL 2 Document Overview describes the overall state of OWL 2, and should be read before other OWL 2 documents.
This document provides the direct model-theoretic semantics for OWL 2, which is compatible with the description logic SROIQ

The OWL 2 Web Ontology Language, informally OWL 2, is an ontology language for the Semantic Web with formally defined meaning. OWL 2 ontologies provide classes, properties, individuals, and data values and are stored as Semantic Web documents. OWL 2 ontologies can be used along with information written in RDF, and OWL 2 ontologies themselves are primarily exchanged as RDF documents. The OWL 2 Document Overview describes the overall state of OWL 2, and should be read before other OWL 2 documents.
This document specifies a syntax and semantics for incorporating linear equations with rational coefficients solved in the reals in OWL 2.

The OWL 2 Web Ontology Language, informally OWL 2, is an ontology language for the Semantic Web with formally defined meaning. OWL 2 ontologies provide classes, properties, individuals, and data values and are stored as Semantic Web documents. OWL 2 ontologies can be used along with information written in RDF, and OWL 2 ontologies themselves are primarily exchanged as RDF documents. The OWL 2 Document Overview describes the overall state of OWL 2, and should be read before other OWL 2 documents.
This document describes the conditions that OWL 2 tools must satisfy in order to be conformant with the language specification. It also presents a common format for OWL 2 test cases that both illustrate the features of the language and can be used for testing conformance.

The OWL 2 Web Ontology Language, informally OWL 2, is an ontology language for the Semantic Web with formally defined meaning. OWL 2 ontologies provide classes, properties, individuals, and data values and are stored as Semantic Web documents. OWL 2 ontologies can be used along with information written in RDF, and OWL 2 ontologies themselves are primarily exchanged as RDF documents.
This document serves as an introduction to OWL 2 and the various other OWL 2 documents. It describes the syntaxes for OWL 2, the different kinds of semantics, the available profiles (sub-languages), and the relationship between OWL 1 and OWL 2.

This document shows how OWL 2 RL can be implemented using RIF. It provides an analysis of how to represent OWL 2 RL inference rules within RIF Core. The OWL 2 RL inference rules can be implemented both via a fixed RIF Core rule set (Appendix 7) and via a mapping algorithm which converts an OWL 2 RL ontology to a customized RIF Core rule set (Appendix 8).

Rules interchanged using the Rule Interchange Format RIF may depend on or be used in combination with RDF data and RDF Schema or OWL ontologies. This document, developed by the Rule Interchange Format (RIF) Working Group, specifies the interoperation between RIF and the data and ontology languages RDF, RDF Schema, and OWL.

PS-2007 linelists is a set of calculated linelists (positions, intensities, lower state energies and labeling) of nine major isotopologues of the water molecule H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, HD¹⁶O, HD¹⁸O, HD¹⁷O, D₂¹⁶O, D₂¹⁸O, and D₂¹⁷O aimed at atmospheric (T=296K) and high-temperature (T=1000K) applications.
All calculations have been done by S.A. Tashkun (Institute of Atmospheric Optics, Tomsk, Russia) using the VTET computer code developed by D.W. Schwenke (NASA Ames Research Center, USA).
These linelists were downloaded from the SPECTRA information system of the Institute of Atmospheric Optics.
All questions about PS-2007 linelists should be addressed to S.A. Tashkun, tashkun@rambler.ru.
More detail can be found in the PS-2007 readme file
The VTET code is presented in [1,2].
The code uses an isotopically dependent empirical potential energy surface [3] and an ab initio dipole moment surface [4].
Calculation options
Most control parameters of the code which determine basis size, integration and convergence tolerances etc. were set as those used to create a high-temperature linelist [1]. The only difference is the size of the final J-C Hamiltonian matrix block.
For PS-2007 it was set 15000 whereas in [1] the size was 7500.
The reason for that is to improve convergence of high-exited energies.
Detailed estimation of calculated energy errors is rather difficult and time consuming task. It requires a lot of test calculations in order to check dependence of energy level values on control parameters of the code. We believe that PS-2007 energies are converged within 1 cm^-1 for the 0-15000 cm^-1 range.
For the 15000 - 25000 cm^-1range deviations may reach 10 cm^-1 and more.
1. D.W. Schwenke, J. Phys. Chem. 100, 2867 (1996)
2. D.W. Schwenke, J. Phys. Chem. 100, 18884 (1996)
3. H. Partridge, D.W. Schwenke, J. Chem. Phys. 106, 4618 (1997)
4. D.W. Schwenke, H. Partridge, J. Chem. Phys. 113, 6592 (2000) 

Acknowledgement
S.N.Mikhankenko (Institute of Atmospheric Optics, Tomsk, Russia) and Vl.G. Tyuterev (Reims University, Reims, France)

An accurate and comprehensive room temperature rotation-vibration transition line list for phosphine (31PH3) is computed using a newly rened potential energy surface and a previously constructed ab initio electric dipole moment surface. Energy levels, Einstein A coecients and transition intensities are computed using these surfaces and a variational approach to the nuclear motion problem as implemented in the program TROVE. A full ro-vibrational spectrum is computed. The resulting line list, which is appropriate for temperatures up to 300 K, consists of a total of 13:7 million transitions between 2:56 million energy levels covering the wavenumber range 0 to 8000 cm^-1. Several of the band centres are shifted to better match experimental transition frequencies. The line list is compared to the most recent HITRAN database and other laboratorial sources. Transition wavelengths and intensities are generally found to be in good agreement with the existing experimental data, with particularly close results for the rotational spectrum. An analysis of the comparison between the theoretical data created and the existing experimental data is performed, and suggestions for future improvements and assignments to the HITRAN database are made.

The Fast Longwave And SHortwave Radiative Fluxes (FLASHFlux) project produces near real-time surface and Top of Atmosphere (TOA) radiative fluxes

The Fast Longwave And SHortwave Radiative Fluxes (FLASHFlux) project produces near real-time surface and Top of Atmosphere (TOA) radiative fluxes which are important for understanding the impact of changes to the Earth's surface and the state of the atmosphere. FLASHFlux processes CERES Terra FM1 and Aqua FM3 data in crosstrack scan mode. The FLASHFlux data products are written in HDF format.
 

The rate at which the spectrally resolved radiant energy in the longwave portion of the spectrum is emitted in a particular direction per unit area perpendicular to the direction of radiation.

Categories
Radiometric

Instruments

The above measurement is considered scientifically relevant for the following instruments. Refer to the datastream (netcdf) file headers of each instrument for a list of all available measurements, including those recorded for diagnostic or quality assurance purposes.

• ARM Instruments
  • AERI : Atmospheric Emitted Radiance Interferometer
• Field Campaign Instruments
  • AERI-CF : AERI Cloud Fraction
  • AERINF : AERI Noise Filtered
  • AERI : Atmospheric Emitted Radiance Interferometer
  • AERI-UWISC : Atmospheric Emitted Radiance Interferometer - University of Wisconsin
  • QMEAERILBL : Comparison of Statistics or Clouds data from AERI vs. LBLRTM Model runs
  • MIRAI : JAMSTEC Research Vessel Mirai
  • RONBROWN : NOAA Research Vessel Ron Brown

The following are lists of datastreams produced by ARM instruments. For Value-Added Product (VAP) datastreams, please visit the VAP page.

PS-2007 linelists is a set of calculated linelists (positions, intensities, lower state energies and labeling) of nine major isotopologues of the water molecule H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, HD¹⁶O, HD¹⁸O, HD¹⁷O, D₂¹⁶O, D₂¹⁸O, and D₂¹⁷O aimed at atmospheric (T=296K) and high-temperature (T=1000K) applications.
All calculations have been done by S.A. Tashkun (Institute of Atmospheric Optics, Tomsk, Russia) using the VTET computer code developed by D.W. Schwenke (NASA Ames Research Center, USA).
These linelists were downloaded from the SPECTRA information system of the Institute of Atmospheric Optics.
All questions about PS-2007 linelists should be addressed to S.A. Tashkun, tashkun@rambler.ru.
More detail can be found in the PS-2007 readme file
The VTET code is presented in [1,2].
The code uses an isotopically dependent empirical potential energy surface [3] and an ab initio dipole moment surface [4].
Calculation options
Most control parameters of the code which determine basis size, integration and convergence tolerances etc. were set as those used to create a high-temperature linelist [1]. The only difference is the size of the final J-C Hamiltonian matrix block.
For PS-2007 it was set 15000 whereas in [1] the size was 7500.
The reason for that is to improve convergence of high-exited energies.
Detailed estimation of calculated energy errors is rather difficult and time consuming task. It requires a lot of test calculations in order to check dependence of energy level values on control parameters of the code. We believe that PS-2007 energies are converged within 1 cm^-1 for the 0-15000 cm^-1 range.
For the 15000 - 25000 cm^-1range deviations may reach 10 cm^-1 and more.
1. D.W. Schwenke, J. Phys. Chem. 100, 2867 (1996)
2. D.W. Schwenke, J. Phys. Chem. 100, 18884 (1996)
3. H. Partridge, D.W. Schwenke, J. Chem. Phys. 106, 4618 (1997)
4. D.W. Schwenke, H. Partridge, J. Chem. Phys. 113, 6592 (2000) 

Acknowledgement
S.N.Mikhankenko (Institute of Atmospheric Optics, Tomsk, Russia) and Vl.G. Tyuterev (Reims University, Reims, France)

PS-2007 linelists is a set of calculated linelists (positions, intensities, lower state energies and labeling) of nine major isotopologues of the water molecule H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, HD¹⁶O, HD¹⁸O, HD¹⁷O, D₂¹⁶O, D₂¹⁸O, and D₂¹⁷O aimed at atmospheric (T=296K) and high-temperature (T=1000K) applications.
All calculations have been done by S.A. Tashkun (Institute of Atmospheric Optics, Tomsk, Russia) using the VTET computer code developed by D.W. Schwenke (NASA Ames Research Center, USA).
These linelists were downloaded from the SPECTRA information system of the Institute of Atmospheric Optics.
All questions about PS-2007 linelists should be addressed to S.A. Tashkun, tashkun@rambler.ru.
More detail can be found in the PS-2007 readme file
The VTET code is presented in [1,2].
The code uses an isotopically dependent empirical potential energy surface [3] and an ab initio dipole moment surface [4].
Calculation options
Most control parameters of the code which determine basis size, integration and convergence tolerances etc. were set as those used to create a high-temperature linelist [1]. The only difference is the size of the final J-C Hamiltonian matrix block.
For PS-2007 it was set 15000 whereas in [1] the size was 7500.
The reason for that is to improve convergence of high-exited energies.
Detailed estimation of calculated energy errors is rather difficult and time consuming task. It requires a lot of test calculations in order to check dependence of energy level values on control parameters of the code. We believe that PS-2007 energies are converged within 1 cm^-1 for the 0-15000 cm^-1 range.
For the 15000 - 25000 cm^-1range deviations may reach 10 cm^-1 and more.
1. D.W. Schwenke, J. Phys. Chem. 100, 2867 (1996)
2. D.W. Schwenke, J. Phys. Chem. 100, 18884 (1996)
3. H. Partridge, D.W. Schwenke, J. Chem. Phys. 106, 4618 (1997)
4. D.W. Schwenke, H. Partridge, J. Chem. Phys. 113, 6592 (2000) 

Acknowledgement
S.N.Mikhankenko (Institute of Atmospheric Optics, Tomsk, Russia) and Vl.G. Tyuterev (Reims University, Reims, France)

PS-2007 linelists is a set of calculated linelists (positions, intensities, lower state energies and labeling) of nine major isotopologues of the water molecule H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, HD¹⁶O, HD¹⁸O, HD¹⁷O, D₂¹⁶O, D₂¹⁸O, and D₂¹⁷O aimed at atmospheric (T=296K) and high-temperature (T=1000K) applications.
All calculations have been done by S.A. Tashkun (Institute of Atmospheric Optics, Tomsk, Russia) using the VTET computer code developed by D.W. Schwenke (NASA Ames Research Center, USA).
These linelists were downloaded from the SPECTRA information system of the Institute of Atmospheric Optics.
All questions about PS-2007 linelists should be addressed to S.A. Tashkun, tashkun@rambler.ru.
More detail can be found in the PS-2007 readme file
The VTET code is presented in [1,2].
The code uses an isotopically dependent empirical potential energy surface [3] and an ab initio dipole moment surface [4].
Calculation options
Most control parameters of the code which determine basis size, integration and convergence tolerances etc. were set as those used to create a high-temperature linelist [1]. The only difference is the size of the final J-C Hamiltonian matrix block.
For PS-2007 it was set 15000 whereas in [1] the size was 7500.
The reason for that is to improve convergence of high-exited energies.
Detailed estimation of calculated energy errors is rather difficult and time consuming task. It requires a lot of test calculations in order to check dependence of energy level values on control parameters of the code. We believe that PS-2007 energies are converged within 1 cm^-1 for the 0-15000 cm^-1 range.
For the 15000 - 25000 cm^-1range deviations may reach 10 cm^-1 and more.
1. D.W. Schwenke, J. Phys. Chem. 100, 2867 (1996)
2. D.W. Schwenke, J. Phys. Chem. 100, 18884 (1996)
3. H. Partridge, D.W. Schwenke, J. Chem. Phys. 106, 4618 (1997)
4. D.W. Schwenke, H. Partridge, J. Chem. Phys. 113, 6592 (2000) 

Acknowledgement
S.N.Mikhankenko (Institute of Atmospheric Optics, Tomsk, Russia) and Vl.G. Tyuterev (Reims University, Reims, France)

PS-2007 linelists is a set of calculated linelists (positions, intensities, lower state energies and labeling) of nine major isotopologues of the water molecule H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, HD¹⁶O, HD¹⁸O, HD¹⁷O, D₂¹⁶O, D₂¹⁸O, and D₂¹⁷O aimed at atmospheric (T=296K) and high-temperature (T=1000K) applications.
All calculations have been done by S.A. Tashkun (Institute of Atmospheric Optics, Tomsk, Russia) using the VTET computer code developed by D.W. Schwenke (NASA Ames Research Center, USA).
These linelists were downloaded from the SPECTRA information system of the Institute of Atmospheric Optics.
All questions about PS-2007 linelists should be addressed to S.A. Tashkun, tashkun@rambler.ru.
More detail can be found in the PS-2007 readme file
The VTET code is presented in [1,2].
The code uses an isotopically dependent empirical potential energy surface [3] and an ab initio dipole moment surface [4].
Calculation options
Most control parameters of the code which determine basis size, integration and convergence tolerances etc. were set as those used to create a high-temperature linelist [1]. The only difference is the size of the final J-C Hamiltonian matrix block.
For PS-2007 it was set 15000 whereas in [1] the size was 7500.
The reason for that is to improve convergence of high-exited energies.
Detailed estimation of calculated energy errors is rather difficult and time consuming task. It requires a lot of test calculations in order to check dependence of energy level values on control parameters of the code. We believe that PS-2007 energies are converged within 1 cm^-1 for the 0-15000 cm^-1 range.
For the 15000 - 25000 cm^-1range deviations may reach 10 cm^-1 and more.
1. D.W. Schwenke, J. Phys. Chem. 100, 2867 (1996)
2. D.W. Schwenke, J. Phys. Chem. 100, 18884 (1996)
3. H. Partridge, D.W. Schwenke, J. Chem. Phys. 106, 4618 (1997)
4. D.W. Schwenke, H. Partridge, J. Chem. Phys. 113, 6592 (2000) 

Acknowledgement
S.N.Mikhankenko (Institute of Atmospheric Optics, Tomsk, Russia) and Vl.G. Tyuterev (Reims University, Reims, France)

PS-2007 linelists is a set of calculated linelists (positions, intensities, lower state energies and labeling) of nine major isotopologues of the water molecule H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, HD¹⁶O, HD¹⁸O, HD¹⁷O, D₂¹⁶O, D₂¹⁸O, and D₂¹⁷O aimed at atmospheric (T=296K) and high-temperature (T=1000K) applications.
All calculations have been done by S.A. Tashkun (Institute of Atmospheric Optics, Tomsk, Russia) using the VTET computer code developed by D.W. Schwenke (NASA Ames Research Center, USA).
These linelists were downloaded from the SPECTRA information system of the Institute of Atmospheric Optics.
All questions about PS-2007 linelists should be addressed to S.A. Tashkun, tashkun@rambler.ru.
More detail can be found in the PS-2007 readme file
The VTET code is presented in [1,2].
The code uses an isotopically dependent empirical potential energy surface [3] and an ab initio dipole moment surface [4].
Calculation options
Most control parameters of the code which determine basis size, integration and convergence tolerances etc. were set as those used to create a high-temperature linelist [1]. The only difference is the size of the final J-C Hamiltonian matrix block.
For PS-2007 it was set 15000 whereas in [1] the size was 7500.
The reason for that is to improve convergence of high-exited energies.
Detailed estimation of calculated energy errors is rather difficult and time consuming task. It requires a lot of test calculations in order to check dependence of energy level values on control parameters of the code. We believe that PS-2007 energies are converged within 1 cm^-1 for the 0-15000 cm^-1 range.
For the 15000 - 25000 cm^-1range deviations may reach 10 cm^-1 and more.
1. D.W. Schwenke, J. Phys. Chem. 100, 2867 (1996)
2. D.W. Schwenke, J. Phys. Chem. 100, 18884 (1996)
3. H. Partridge, D.W. Schwenke, J. Chem. Phys. 106, 4618 (1997)
4. D.W. Schwenke, H. Partridge, J. Chem. Phys. 113, 6592 (2000) 

Acknowledgement
S.N.Mikhankenko (Institute of Atmospheric Optics, Tomsk, Russia) and Vl.G. Tyuterev (Reims University, Reims, France)

PS-2007 linelists is a set of calculated linelists (positions, intensities, lower state energies and labeling) of nine major isotopologues of the water molecule H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, HD¹⁶O, HD¹⁸O, HD¹⁷O, D₂¹⁶O, D₂¹⁸O, and D₂¹⁷O aimed at atmospheric (T=296K) and high-temperature (T=1000K) applications.
All calculations have been done by S.A. Tashkun (Institute of Atmospheric Optics, Tomsk, Russia) using the VTET computer code developed by D.W. Schwenke (NASA Ames Research Center, USA).
These linelists were downloaded from the SPECTRA information system of the Institute of Atmospheric Optics.
All questions about PS-2007 linelists should be addressed to S.A. Tashkun, tashkun@rambler.ru.
More detail can be found in the PS-2007 readme file
The VTET code is presented in [1,2].
The code uses an isotopically dependent empirical potential energy surface [3] and an ab initio dipole moment surface [4].
Calculation options
Most control parameters of the code which determine basis size, integration and convergence tolerances etc. were set as those used to create a high-temperature linelist [1]. The only difference is the size of the final J-C Hamiltonian matrix block.
For PS-2007 it was set 15000 whereas in [1] the size was 7500.
The reason for that is to improve convergence of high-exited energies.
Detailed estimation of calculated energy errors is rather difficult and time consuming task. It requires a lot of test calculations in order to check dependence of energy level values on control parameters of the code. We believe that PS-2007 energies are converged within 1 cm^-1 for the 0-15000 cm^-1 range.
For the 15000 - 25000 cm^-1range deviations may reach 10 cm^-1 and more.
1. D.W. Schwenke, J. Phys. Chem. 100, 2867 (1996)
2. D.W. Schwenke, J. Phys. Chem. 100, 18884 (1996)
3. H. Partridge, D.W. Schwenke, J. Chem. Phys. 106, 4618 (1997)
4. D.W. Schwenke, H. Partridge, J. Chem. Phys. 113, 6592 (2000) 

Acknowledgement
S.N.Mikhankenko (Institute of Atmospheric Optics, Tomsk, Russia) and Vl.G. Tyuterev (Reims University, Reims, France)

PS-2007 linelists is a set of calculated linelists (positions, intensities, lower state energies and labeling) of nine major isotopologues of the water molecule H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, HD¹⁶O, HD¹⁸O, HD¹⁷O, D₂¹⁶O, D₂¹⁸O, and D₂¹⁷O aimed at atmospheric (T=296K) and high-temperature (T=1000K) applications.
All calculations have been done by S.A. Tashkun (Institute of Atmospheric Optics, Tomsk, Russia) using the VTET computer code developed by D.W. Schwenke (NASA Ames Research Center, USA).
These linelists were downloaded from the SPECTRA information system of the Institute of Atmospheric Optics.
All questions about PS-2007 linelists should be addressed to S.A. Tashkun, tashkun@rambler.ru.
More detail can be found in the PS-2007 readme file
The VTET code is presented in [1,2].
The code uses an isotopically dependent empirical potential energy surface [3] and an ab initio dipole moment surface [4].
Calculation options
Most control parameters of the code which determine basis size, integration and convergence tolerances etc. were set as those used to create a high-temperature linelist [1]. The only difference is the size of the final J-C Hamiltonian matrix block.
For PS-2007 it was set 15000 whereas in [1] the size was 7500.
The reason for that is to improve convergence of high-exited energies.
Detailed estimation of calculated energy errors is rather difficult and time consuming task. It requires a lot of test calculations in order to check dependence of energy level values on control parameters of the code. We believe that PS-2007 energies are converged within 1 cm^-1 for the 0-15000 cm^-1 range.
For the 15000 - 25000 cm^-1range deviations may reach 10 cm^-1 and more.
1. D.W. Schwenke, J. Phys. Chem. 100, 2867 (1996)
2. D.W. Schwenke, J. Phys. Chem. 100, 18884 (1996)
3. H. Partridge, D.W. Schwenke, J. Chem. Phys. 106, 4618 (1997)
4. D.W. Schwenke, H. Partridge, J. Chem. Phys. 113, 6592 (2000) 

Acknowledgement
S.N.Mikhankenko (Institute of Atmospheric Optics, Tomsk, Russia) and Vl.G. Tyuterev (Reims University, Reims, France)

PS-2007 linelists is a set of calculated linelists (positions, intensities, lower state energies and labeling) of nine major isotopologues of the water molecule H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, HD¹⁶O, HD¹⁸O, HD¹⁷O, D₂¹⁶O, D₂¹⁸O, and D₂¹⁷O aimed at atmospheric (T=296K) and high-temperature (T=1000K) applications.
All calculations have been done by S.A. Tashkun (Institute of Atmospheric Optics, Tomsk, Russia) using the VTET computer code developed by D.W. Schwenke (NASA Ames Research Center, USA).
These linelists were downloaded from the SPECTRA information system of the Institute of Atmospheric Optics.
All questions about PS-2007 linelists should be addressed to S.A. Tashkun, tashkun@rambler.ru.
More detail can be found in the PS-2007 readme file
The VTET code is presented in [1,2].
The code uses an isotopically dependent empirical potential energy surface [3] and an ab initio dipole moment surface [4].
Calculation options
Most control parameters of the code which determine basis size, integration and convergence tolerances etc. were set as those used to create a high-temperature linelist [1]. The only difference is the size of the final J-C Hamiltonian matrix block.
For PS-2007 it was set 15000 whereas in [1] the size was 7500.
The reason for that is to improve convergence of high-exited energies.
Detailed estimation of calculated energy errors is rather difficult and time consuming task. It requires a lot of test calculations in order to check dependence of energy level values on control parameters of the code. We believe that PS-2007 energies are converged within 1 cm^-1 for the 0-15000 cm^-1 range.
For the 15000 - 25000 cm^-1range deviations may reach 10 cm^-1 and more.
1. D.W. Schwenke, J. Phys. Chem. 100, 2867 (1996)
2. D.W. Schwenke, J. Phys. Chem. 100, 18884 (1996)
3. H. Partridge, D.W. Schwenke, J. Chem. Phys. 106, 4618 (1997)
4. D.W. Schwenke, H. Partridge, J. Chem. Phys. 113, 6592 (2000)  Acknowledgement
S.N.Mikhankenko (Institute of Atmospheric Optics, Tomsk, Russia) and Vl.G. Tyuterev (Reims University, Reims, France)

PS-2007 linelists is a set of calculated linelists (positions, intensities, lower state energies and labeling) of nine major isotopologues of the water molecule H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, HD¹⁶O, HD¹⁸O, HD¹⁷O, D₂¹⁶O, D₂¹⁸O, and D₂¹⁷O aimed at atmospheric (T=296K) and high-temperature (T=1000K) applications.
All calculations have been done by S.A. Tashkun (Institute of Atmospheric Optics, Tomsk, Russia) using the VTET computer code developed by D.W. Schwenke (NASA Ames Research Center, USA).
These linelists were downloaded from the SPECTRA information system of the Institute of Atmospheric Optics.
All questions about PS-2007 linelists should be addressed to S.A. Tashkun, tashkun@rambler.ru.
More detail can be found in the PS-2007 readme file
The VTET code is presented in [1,2].
The code uses an isotopically dependent empirical potential energy surface [3] and an ab initio dipole moment surface [4].
Calculation options
Most control parameters of the code which determine basis size, integration and convergence tolerances etc. were set as those used to create a high-temperature linelist [1]. The only difference is the size of the final J-C Hamiltonian matrix block.
For PS-2007 it was set 15000 whereas in [1] the size was 7500.
The reason for that is to improve convergence of high-exited energies.
Detailed estimation of calculated energy errors is rather difficult and time consuming task. It requires a lot of test calculations in order to check dependence of energy level values on control parameters of the code. We believe that PS-2007 energies are converged within 1 cm^-1 for the 0-15000 cm^-1 range.
For the 15000 - 25000 cm^-1range deviations may reach 10 cm^-1 and more.
1. D.W. Schwenke, J. Phys. Chem. 100, 2867 (1996)
2. D.W. Schwenke, J. Phys. Chem. 100, 18884 (1996)
3. H. Partridge, D.W. Schwenke, J. Chem. Phys. 106, 4618 (1997)
4. D.W. Schwenke, H. Partridge, J. Chem. Phys. 113, 6592 (2000) 

Acknowledgement
S.N.Mikhankenko (Institute of Atmospheric Optics, Tomsk, Russia) and Vl.G. Tyuterev (Reims University, Reims, France)

PS-2007 linelists is a set of calculated linelists (positions, intensities, lower state energies and labeling) of nine major isotopologues of the water molecule H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, HD¹⁶O, HD¹⁸O, HD¹⁷O, D₂¹⁶O, D₂¹⁸O, and D₂¹⁷O aimed at atmospheric (T=296K) and high-temperature (T=1000K) applications.
All calculations have been done by S.A. Tashkun (Institute of Atmospheric Optics, Tomsk, Russia) using the VTET computer code developed by D.W. Schwenke (NASA Ames Research Center, USA).
These linelists were downloaded from the SPECTRA information system of the Institute of Atmospheric Optics.
All questions about PS-2007 linelists should be addressed to S.A. Tashkun, tashkun@rambler.ru.
More detail can be found in the PS-2007 readme file
The VTET code is presented in [1,2].
The code uses an isotopically dependent empirical potential energy surface [3] and an ab initio dipole moment surface [4].
Calculation options
Most control parameters of the code which determine basis size, integration and convergence tolerances etc. were set as those used to create a high-temperature linelist [1]. The only difference is the size of the final J-C Hamiltonian matrix block.
For PS-2007 it was set 15000 whereas in [1] the size was 7500.
The reason for that is to improve convergence of high-exited energies.
Detailed estimation of calculated energy errors is rather difficult and time consuming task. It requires a lot of test calculations in order to check dependence of energy level values on control parameters of the code. We believe that PS-2007 energies are converged within 1 cm^-1 for the 0-15000 cm^-1 range.
For the 15000 - 25000 cm^-1range deviations may reach 10 cm^-1 and more.
1. D.W. Schwenke, J. Phys. Chem. 100, 2867 (1996)
2. D.W. Schwenke, J. Phys. Chem. 100, 18884 (1996)
3. H. Partridge, D.W. Schwenke, J. Chem. Phys. 106, 4618 (1997)
4. D.W. Schwenke, H. Partridge, J. Chem. Phys. 113, 6592 (2000)
Acknowledgement
S.N.Mikhankenko (Institute of Atmospheric Optics, Tomsk, Russia) and Vl.G. Tyuterev (Reims University, Reims, France)

PS-2007 linelists is a set of calculated linelists (positions, intensities, lower state energies and labeling) of nine major isotopologues of the water molecule H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, HD¹⁶O, HD¹⁸O, HD¹⁷O, D₂¹⁶O, D₂¹⁸O, and D₂¹⁷O aimed at atmospheric (T=296K) and high-temperature (T=1000K) applications.
All calculations have been done by S.A. Tashkun (Institute of Atmospheric Optics, Tomsk, Russia) using the VTET computer code developed by D.W. Schwenke (NASA Ames Research Center, USA).
These linelists were downloaded from the SPECTRA information system of the Institute of Atmospheric Optics.
All questions about PS-2007 linelists should be addressed to S.A. Tashkun, tashkun@rambler.ru.
More detail can be found in the PS-2007 readme file
The VTET code is presented in [1,2].
The code uses an isotopically dependent empirical potential energy surface [3] and an ab initio dipole moment surface [4].
Calculation options
Most control parameters of the code which determine basis size, integration and convergence tolerances etc. were set as those used to create a high-temperature linelist [1]. The only difference is the size of the final J-C Hamiltonian matrix block.
For PS-2007 it was set 15000 whereas in [1] the size was 7500.
The reason for that is to improve convergence of high-exited energies.
Detailed estimation of calculated energy errors is rather difficult and time consuming task. It requires a lot of test calculations in order to check dependence of energy level values on control parameters of the code. We believe that PS-2007 energies are converged within 1 cm^-1 for the 0-15000 cm^-1 range.
For the 15000 - 25000 cm^-1range deviations may reach 10 cm^-1 and more.
1. D.W. Schwenke, J. Phys. Chem. 100, 2867 (1996)
2. D.W. Schwenke, J. Phys. Chem. 100, 18884 (1996)
3. H. Partridge, D.W. Schwenke, J. Chem. Phys. 106, 4618 (1997)
4. D.W. Schwenke, H. Partridge, J. Chem. Phys. 113, 6592 (2000)

Acknowledgement
S.N.Mikhankenko (Institute of Atmospheric Optics, Tomsk, Russia) and Vl.G. Tyuterev (Reims University, Reims, France)

PS-2007 linelists is a set of calculated linelists (positions, intensities, lower state energies and labeling) of nine major isotopologues of the water molecule H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, HD¹⁶O, HD¹⁸O, HD¹⁷O, D₂¹⁶O, D₂¹⁸O, and D₂¹⁷O aimed at atmospheric (T=296K) and high-temperature (T=1000K) applications.
All calculations have been done by S.A. Tashkun (Institute of Atmospheric Optics, Tomsk, Russia) using the VTET computer code developed by D.W. Schwenke (NASA Ames Research Center, USA).
These linelists were downloaded from the SPECTRA information system of the Institute of Atmospheric Optics.
All questions about PS-2007 linelists should be addressed to S.A. Tashkun, tashkun@rambler.ru.
More detail can be found in the PS-2007 readme file
The VTET code is presented in [1,2].
The code uses an isotopically dependent empirical potential energy surface [3] and an ab initio dipole moment surface [4].
Calculation options
Most control parameters of the code which determine basis size, integration and convergence tolerances etc. were set as those used to create a high-temperature linelist [1]. The only difference is the size of the final J-C Hamiltonian matrix block.
For PS-2007 it was set 15000 whereas in [1] the size was 7500.
The reason for that is to improve convergence of high-exited energies.
Detailed estimation of calculated energy errors is rather difficult and time consuming task. It requires a lot of test calculations in order to check dependence of energy level values on control parameters of the code. We believe that PS-2007 energies are converged within 1 cm^-1 for the 0-15000 cm^-1 range.
For the 15000 - 25000 cm^-1range deviations may reach 10 cm^-1 and more.
1. D.W. Schwenke, J. Phys. Chem. 100, 2867 (1996)
2. D.W. Schwenke, J. Phys. Chem. 100, 18884 (1996)
3. H. Partridge, D.W. Schwenke, J. Chem. Phys. 106, 4618 (1997)
4. D.W. Schwenke, H. Partridge, J. Chem. Phys. 113, 6592 (2000)

Acknowledgement
S.N.Mikhankenko (Institute of Atmospheric Optics, Tomsk, Russia) and Vl.G. Tyuterev (Reims University, Reims, France)

PS-2007 linelists is a set of calculated linelists (positions, intensities, lower state energies and labeling) of nine major isotopologues of the water molecule H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, HD¹⁶O, HD¹⁸O, HD¹⁷O, D₂¹⁶O, D₂¹⁸O, and D₂¹⁷O aimed at atmospheric (T=296K) and high-temperature (T=1000K) applications.
All calculations have been done by S.A. Tashkun (Institute of Atmospheric Optics, Tomsk, Russia) using the VTET computer code developed by D.W. Schwenke (NASA Ames Research Center, USA).
These linelists were downloaded from the SPECTRA information system of the Institute of Atmospheric Optics.
All questions about PS-2007 linelists should be addressed to S.A. Tashkun, tashkun@rambler.ru.
More detail can be found in the PS-2007 readme file
The VTET code is presented in [1,2].
The code uses an isotopically dependent empirical potential energy surface [3] and an ab initio dipole moment surface [4].
Calculation options
Most control parameters of the code which determine basis size, integration and convergence tolerances etc. were set as those used to create a high-temperature linelist [1]. The only difference is the size of the final J-C Hamiltonian matrix block.
For PS-2007 it was set 15000 whereas in [1] the size was 7500.
The reason for that is to improve convergence of high-exited energies.
Detailed estimation of calculated energy errors is rather difficult and time consuming task. It requires a lot of test calculations in order to check dependence of energy level values on control parameters of the code. We believe that PS-2007 energies are converged within 1 cm^-1 for the 0-15000 cm^-1 range.
For the 15000 - 25000 cm^-1range deviations may reach 10 cm^-1 and more.
1. D.W. Schwenke, J. Phys. Chem. 100, 2867 (1996)
2. D.W. Schwenke, J. Phys. Chem. 100, 18884 (1996)
3. H. Partridge, D.W. Schwenke, J. Chem. Phys. 106, 4618 (1997)
4. D.W. Schwenke, H. Partridge, J. Chem. Phys. 113, 6592 (2000)

Acknowledgement
S.N.Mikhankenko (Institute of Atmospheric Optics, Tomsk, Russia) and Vl.G. Tyuterev (Reims University, Reims, France)

PS-2007 linelists is a set of calculated linelists (positions, intensities, lower state energies and labeling) of nine major isotopologues of the water molecule H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, HD¹⁶O, HD¹⁸O, HD¹⁷O, D₂¹⁶O, D₂¹⁸O, and D₂¹⁷O aimed at atmospheric (T=296K) and high-temperature (T=1000K) applications.
All calculations have been done by S.A. Tashkun (Institute of Atmospheric Optics, Tomsk, Russia) using the VTET computer code developed by D.W. Schwenke (NASA Ames Research Center, USA).
These linelists were downloaded from the SPECTRA information system of the Institute of Atmospheric Optics.
All questions about PS-2007 linelists should be addressed to S.A. Tashkun, tashkun@rambler.ru.
More detail can be found in the PS-2007 readme file
The VTET code is presented in [1,2].
The code uses an isotopically dependent empirical potential energy surface [3] and an ab initio dipole moment surface [4].
Calculation options
Most control parameters of the code which determine basis size, integration and convergence tolerances etc. were set as those used to create a high-temperature linelist [1]. The only difference is the size of the final J-C Hamiltonian matrix block.
For PS-2007 it was set 15000 whereas in [1] the size was 7500.
The reason for that is to improve convergence of high-exited energies.
Detailed estimation of calculated energy errors is rather difficult and time consuming task. It requires a lot of test calculations in order to check dependence of energy level values on control parameters of the code. We believe that PS-2007 energies are converged within 1 cm^-1 for the 0-15000 cm^-1 range.
For the 15000 - 25000 cm^-1range deviations may reach 10 cm^-1 and more.
1. D.W. Schwenke, J. Phys. Chem. 100, 2867 (1996)
2. D.W. Schwenke, J. Phys. Chem. 100, 18884 (1996)
3. H. Partridge, D.W. Schwenke, J. Chem. Phys. 106, 4618 (1997)
4. D.W. Schwenke, H. Partridge, J. Chem. Phys. 113, 6592 (2000) Acknowledgement
S.N.Mikhankenko (Institute of Atmospheric Optics, Tomsk, Russia) and Vl.G. Tyuterev (Reims University, Reims, France)

PS-2007 linelists is a set of calculated linelists (positions, intensities, lower state energies and labeling) of nine major isotopologues of the water molecule H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, HD¹⁶O, HD¹⁸O, HD¹⁷O, D₂¹⁶O, D₂¹⁸O, and D₂¹⁷O aimed at atmospheric (T=296K) and high-temperature (T=1000K) applications.
All calculations have been done by S.A. Tashkun (Institute of Atmospheric Optics, Tomsk, Russia) using the VTET computer code developed by D.W. Schwenke (NASA Ames Research Center, USA).
These linelists were downloaded from the SPECTRA information system of the Institute of Atmospheric Optics.
All questions about PS-2007 linelists should be addressed to S.A. Tashkun, tashkun@rambler.ru.
More detail can be found in the PS-2007 readme file
The VTET code is presented in [1,2].
The code uses an isotopically dependent empirical potential energy surface [3] and an ab initio dipole moment surface [4].
Calculation options
Most control parameters of the code which determine basis size, integration and convergence tolerances etc. were set as those used to create a high-temperature linelist [1]. The only difference is the size of the final J-C Hamiltonian matrix block.
For PS-2007 it was set 15000 whereas in [1] the size was 7500.
The reason for that is to improve convergence of high-exited energies.
Detailed estimation of calculated energy errors is rather difficult and time consuming task. It requires a lot of test calculations in order to check dependence of energy level values on control parameters of the code. We believe that PS-2007 energies are converged within 1 cm^-1 for the 0-15000 cm^-1 range.
For the 15000 - 25000 cm^-1range deviations may reach 10 cm^-1 and more.
1. D.W. Schwenke, J. Phys. Chem. 100, 2867 (1996)
2. D.W. Schwenke, J. Phys. Chem. 100, 18884 (1996)
3. H. Partridge, D.W. Schwenke, J. Chem. Phys. 106, 4618 (1997)
4. D.W. Schwenke, H. Partridge, J. Chem. Phys. 113, 6592 (2000) 

Acknowledgement
S.N.Mikhankenko (Institute of Atmospheric Optics, Tomsk, Russia) and Vl.G. Tyuterev (Reims University, Reims, France)

PS-2007 linelists is a set of calculated linelists (positions, intensities, lower state energies and labeling) of nine major isotopologues of the water molecule H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, HD¹⁶O, HD¹⁸O, HD¹⁷O, D₂¹⁶O, D₂¹⁸O, and D₂¹⁷O aimed at atmospheric (T=296K) and high-temperature (T=1000K) applications.
All calculations have been done by S.A. Tashkun (Institute of Atmospheric Optics, Tomsk, Russia) using the VTET computer code developed by D.W. Schwenke (NASA Ames Research Center, USA).
These linelists were downloaded from the SPECTRA information system of the Institute of Atmospheric Optics.
All questions about PS-2007 linelists should be addressed to S.A. Tashkun, tashkun@rambler.ru.
More detail can be found in the PS-2007 readme file
The VTET code is presented in [1,2].
The code uses an isotopically dependent empirical potential energy surface [3] and an ab initio dipole moment surface [4].
Calculation options
Most control parameters of the code which determine basis size, integration and convergence tolerances etc. were set as those used to create a high-temperature linelist [1]. The only difference is the size of the final J-C Hamiltonian matrix block.
For PS-2007 it was set 15000 whereas in [1] the size was 7500.
The reason for that is to improve convergence of high-exited energies.
Detailed estimation of calculated energy errors is rather difficult and time consuming task. It requires a lot of test calculations in order to check dependence of energy level values on control parameters of the code. We believe that PS-2007 energies are converged within 1 cm^-1 for the 0-15000 cm^-1 range.
For the 15000 - 25000 cm^-1range deviations may reach 10 cm^-1 and more.
1. D.W. Schwenke, J. Phys. Chem. 100, 2867 (1996)
2. D.W. Schwenke, J. Phys. Chem. 100, 18884 (1996)
3. H. Partridge, D.W. Schwenke, J. Chem. Phys. 106, 4618 (1997)
4. D.W. Schwenke, H. Partridge, J. Chem. Phys. 113, 6592 (2000) 

Acknowledgement
S.N.Mikhankenko (Institute of Atmospheric Optics, Tomsk, Russia) and Vl.G. Tyuterev (Reims University, Reims, France)

PS-2007 linelists is a set of calculated linelists (positions, intensities, lower state energies and labeling) of nine major isotopologues of the water molecule H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, HD¹⁶O, HD¹⁸O, HD¹⁷O, D₂¹⁶O, D₂¹⁸O, and D₂¹⁷O aimed at atmospheric (T=296K) and high-temperature (T=1000K) applications.
All calculations have been done by S.A. Tashkun (Institute of Atmospheric Optics, Tomsk, Russia) using the VTET computer code developed by D.W. Schwenke (NASA Ames Research Center, USA).
These linelists were downloaded from the SPECTRA information system of the Institute of Atmospheric Optics.
All questions about PS-2007 linelists should be addressed to S.A. Tashkun, tashkun@rambler.ru.
More detail can be found in the PS-2007 readme file
The VTET code is presented in [1,2].
The code uses an isotopically dependent empirical potential energy surface [3] and an ab initio dipole moment surface [4].
Calculation options
Most control parameters of the code which determine basis size, integration and convergence tolerances etc. were set as those used to create a high-temperature linelist [1]. The only difference is the size of the final J-C Hamiltonian matrix block.
For PS-2007 it was set 15000 whereas in [1] the size was 7500.
The reason for that is to improve convergence of high-exited energies.
Detailed estimation of calculated energy errors is rather difficult and time consuming task. It requires a lot of test calculations in order to check dependence of energy level values on control parameters of the code. We believe that PS-2007 energies are converged within 1 cm^-1 for the 0-15000 cm^-1 range.
For the 15000 - 25000 cm^-1range deviations may reach 10 cm^-1 and more.
1. D.W. Schwenke, J. Phys. Chem. 100, 2867 (1996)
2. D.W. Schwenke, J. Phys. Chem. 100, 18884 (1996)
3. H. Partridge, D.W. Schwenke, J. Chem. Phys. 106, 4618 (1997)
4. D.W. Schwenke, H. Partridge, J. Chem. Phys. 113, 6592 (2000) Acknowledgement
S.N.Mikhankenko (Institute of Atmospheric Optics, Tomsk, Russia) and Vl.G. Tyuterev (Reims University, Reims, France)