An extension of the virial theorem for general wave functions

被引：1
|
作者：
Tasi, Gyula [1 ]
Mayer, Istvan [2 ]
机构：
[1] Univ Szeged, Dept Appl & Environm Chem, H-6720 Szeged, Hungary
[2] Hungarian Acad Sci, Chem Res Ctr, H-1525 Budapest, Hungary
来源：
CHEMICAL PHYSICS LETTERS | 2007年 / 449卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2007.10.029
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：
An extension of the virial theorem in the Born-Oppenheimer framework is presented, which is valid for arbitrary (not necessarily variational) wave functions built up by using finite local one-electron basis sets. It permits to define explicitly the terms causing deviations from the 'ideal' virial ratio; the standard formulations of the virial theorem can also be obtained from it as special cases. (c) 2007 Elsevier B.V. All rights reserved.
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页码：221 / 226
页数：6
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