Tests of approximation schemes for vibrational energy levels and partition functions for triatomics: H2O and SO2

Alan D. Isaacson, Donald G. Truhlar, Kerin Scanlon, John Overend

Research output: Contribution to journalArticlepeer-review

80 Scopus citations

Abstract

Various approximate schemes are used to obtain vibrational energy levels and partition functions for H2O and SO2. These results are then compared with accurate quantum mechanical values computed for the same original quartic force fields. The neglect of interaction force constants in internal coordinates and the use of a Morse model to describe stretching anharmonicity are both shown to provide reasonably accurate perturbation theory energy levels and partition functions, while the neglect of interaction force constants in normal coordinates is found to yield much less accurate results. In addition, the method of Pitzer and Gwinn to calculate partition functions without first calculating energy levels is shown to provide a good approximation to the accurate partition functions.

Original languageEnglish (US)
Pages (from-to)3017-3024
Number of pages8
JournalThe Journal of chemical physics
Volume75
Issue number6
DOIs
StatePublished - 1981

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Copyright 2017 Elsevier B.V., All rights reserved.

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