From the spectrum of water (H216O and H218O) trapped in neon matrix recorded between 50 and 9000 cm−1 29 vibrational transitions from the ground state have been identified for the water dimer. Twenty measured in the mid- and near infrared have been assigned to one-, two- and three-quanta transitions of the intramolecular modes, five in the far infrared to intermolecular modes and four in the mid infrared to binary intra + inter combinations. These assignments are based on 16O/18O isotopic shifts and on the comparison with the spectrum of the acetonitrile:water one to one complex in which the vibrational properties of the water subunit are very close to that of the proton donor molecule in (H2O)2. The comparison of the results in the mid- and far infrared with those obtained in the gas phase shows that the Ne matrix induced perturbations are very small for the intramolecular vibrations and do not exceed 20% for the intermolecular ones. Accordingly this set of data can be used to test the ability for a new version of the Gaussian program to account for the anharmonicity of vibrations and its evolution upon hydrogen-bonding. The results show that the anharmonicity coefficients are generally well reproduced for the intramolecular modes and that the highly anharmonic low frequency intermolecular modes are calculated less than 20% higher than observed in the gas phase.
Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal. In addition to regular research papers, Chemical Physics publishes invited perspectives articles (called ChemPhys Perspectives) and Special Thematic Issues. Each Chemical Physics Special Issue provides a snapshot of the leading edge in current research of a particular field in chemical physics, and contains invited articles by specialists in that field. While they are not meant to be reviews as such, the Special Issues should provide easy access to the relevant literature. The objective is to create a collection of articles representative of the newest findings in a field and equivalent to that covered at a topical conference. Guest editors or their designates are encouraged to write a ChemPhys Perspective on the subject of their Special Issue.
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