VARIATION OF GEOMETRY, VIBRATIONAL FREQUENCIES AND ZERO-POINT ENERGIES WITH INTERNAL-ROTATION

被引：18

作者：

BELL, S

机构：

[1] Department of Chemistry, University of Dundee, Dundee

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1994年 / 320卷

关键词：

D O I：

10.1016/0022-2860(93)08010-2

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：

Corrections to calculated potential energy functions for internal rotation in methanol, acetaldehyde and propanal due to the zero-point energies of the other vibrations are calculated by a variety of ab initio methods. En route, the variations of some molecular parameters and vibrational ''constants'' with torsional angle are exhibited, and in particular the correlation between individual methyl CH bond lengths and isolated CH stretching frequencies for methanol and acetaldehyde is demonstrated.

引用

页码：125 / 146

页数：22

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