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

Alan D. Isaacson; Donald G. Truhlar

doi:10.1063/1.442569

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

Alan D. Isaacson, Donald G. Truhlar

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-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 language	English (US)
Pages (from-to)	4090-4094
Number of pages	5
Journal	The Journal of chemical physics
Volume	75
Issue number	8
DOIs	https://doi.org/10.1063/1.442569
State	Published - Jan 1 1981

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title = "The accuracy of the Pitzer-Gwinn method for partition functions of anharmonic vibrational modes",

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.",

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