The adiabatic approximation

被引：169

作者：

Handy, NC

Lee, AM

机构：

[1] Department of Chemistry, University of Cambridge

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 252卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(96)00171-6

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：

Now that ab initio quantum chemistry is capable of calculating vibrational frequencies 'to an accuracy of a few cm(-1)', it becomes interesting to examine the magnitude of small contributions. We examine the magnitude of the diagonal Born-Oppenheimer correction on the bondlengths and frequencies of diatomic molecules. We also confirm that it is important to use appropriate atomic masses, rather than nuclear masses.

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页码：425 / 430

页数：6

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