Computation and interpretation of molecular Omega intracules

被引:16
作者
Crittenden, Deborah L. [1 ]
Gill, Peter M. W. [1 ]
机构
[1] Australian Natl Univ, Res Sch Chem, Canberra, ACT 0200, Australia
基金
澳大利亚研究理事会;
关键词
D O I
10.1063/1.2746028
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
The Omega intracule is a three-dimensional function that describes the relative positions, momenta, and directions of motion of pairs of electrons in a system. In this paper, we describe the computation of the Omega intracule for a molecular system whose electronic wave function is expanded in a Gaussian basis set. This is followed by implementation details and numerical tests. Finally, we use the Omega intracules of a number of small systems to illustrate the power of this function to extract simple physical insights from complicated wave functions.
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收藏
页数:9
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