A SIMPLE APPROXIMATION FOR THE VIBRATIONAL PARTITION-FUNCTION OF A HINDERED INTERNAL-ROTATION

被引：369

作者：

TRUHLAR, DG ^{[1
]}

机构：

[1] UNIV MINNESOTA,INST SUPERCOMP,MINNEAPOLIS,MN 55455

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1991年 / 12卷 / 02期

关键词：

D O I：

10.1002/jcc.540120217

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A simple formula is presented for calculating the approximate partition function of a hindered internal rotational mode of a polyatomic molecule. The formula gives useful accuracy over the whole range from harmonic oscillator to hindered rotator to free rotator.

引用

页码：266 / 270

页数：5

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