Computation and analysis of molecular Hartree-Fock momentum intracules

被引：22
|
作者：
Besley, NA
Lee, AM
Gill, PMW
机构：
[1] Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England
[2] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
来源：
MOLECULAR PHYSICS | 2002年 / 100卷 / 11期
基金：
英国工程与自然科学研究理事会;
关键词：
D O I：
10.1080/00268970110111779
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 efficient general algorithm for the computation of molecular momentum intracule densities from Hartree-Fock wavefunctions using Gaussian basis functions is described. The momentum intracules for a number of systems are examined, and comparison with their position space counterparts discussed.
引用
收藏
页码：1763 / 1770
页数：8
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