The accuracy of the Pitzer-Gwinn method for partition functions of anharmonic vibrational modes

Alan D. Isaacson, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

50 Scopus citations

Abstract

The Pitzer-Gwinn method is applied to calculate partition functions at 200-4000 K for 26 potential energy curves exhibiting various types and degrees of anaharmonicity. This method, when combined with a simple approximation to estimate the zero point energy, yields reasonably reliable results for all cases studied.

Original languageEnglish (US)
Pages (from-to)4090-4094
Number of pages5
JournalThe Journal of chemical physics
Volume75
Issue number8
DOIs
StatePublished - Jan 1 1981

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