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

52 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

Publisher link

10.1063/1.442569

Find It

Find It at U of M Libraries

Cite this

@article{2b8491515b6e43e3b18cc36f13e96d05,

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.",

author = "Isaacson, {Alan D.} and Truhlar, {Donald G.}",

year = "1981",

month = jan,

day = "1",

doi = "10.1063/1.442569",

language = "English (US)",

volume = "75",

pages = "4090--4094",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics Publising LLC",

number = "8",

}

TY - JOUR

T1 - The accuracy of the Pitzer-Gwinn method for partition functions of anharmonic vibrational modes

AU - Isaacson, Alan D.

AU - Truhlar, Donald G.

PY - 1981/1/1

Y1 - 1981/1/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=33845518944&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33845518944&partnerID=8YFLogxK

U2 - 10.1063/1.442569

DO - 10.1063/1.442569

M3 - Article

AN - SCOPUS:33845518944

VL - 75

SP - 4090

EP - 4094

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 8

ER -

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

Abstract

Publisher link

Find It

Other files and links

Fingerprint

Cite this