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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