The adiabatic approximation

被引:169
作者
Handy, NC
Lee, AM
机构
[1] Department of Chemistry, University of Cambridge
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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收藏
页码:425 / 430
页数:6
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