An accurate closed-form expression for the partition function of Morse oscillators

被引：82
|
作者：
Strekalov, M. L. [1 ]
机构：
[1] Russian Acad Sci, Inst Chem Kinet & Combust, Siberian Branch, Novosibirsk 630090, Russia
来源：
CHEMICAL PHYSICS LETTERS | 2007年 / 439卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2007.03.052
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
On the basis of the Poisson summation formula, an explicit expression is proposed to evaluate the vibrational partition function for a mode with either negative or positive anharmonicity. This formula gives numerical values almost identical to exact values over the entire temperature range from zero to infinity. The developed approximation will also be available in numerical calculations of the whole vibrational partition function for polyatomic molecules. (C) 2007 Elsevier B.V. All rights reserved.
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页码：209 / 212
页数：4
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