Hydrogen bonding among water molecules is largely responsible for non-ideality in water vapor. Spectroscopic observations in pressurized water vapor using either IR or Raman techniques provide evidence of substantial molecular aggregation up to the critical point and above. The mean size or the molar fractions of the individual aggregates which are formed are, however, very difficult to determine from the analysis of spectra. Present paper aims at the spectral bandshape modeling in sub-critical water vapor making use of available IR absorption spectra in the OH fundamental and overtone. The modeling is supported by quantum-chemical ab initio and anharmonic vibrational calculations for the water dimer, the results of which are compared with previous ab initio and low-temperature laboratory data.
The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including:
The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example:
Papers describing routine studies of little structural significance (e.g. straightforward X-ray crystal structure determinations) are not encouraged. Publications combining experimental and theoretical approaches to a problem are particularly welcomed. However, solely theoretical (semiempirical or ab initio) studies should be submitted to the Journal of Molecular Structure: THEOCHEM.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide. We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.