SPHERICALLY AVERAGED MOLECULAR ELECTRON-DENSITIES AND RADIAL MOMENTS IN POSITION AND MOMENTUM SPACES

被引：17

作者：

WANG, JH

SMITH, VH

机构：

[1] Department of Chemistry, Queen’s University, Kingston, ON

来源：

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS | 1994年 / 27卷 / 21期

关键词：

D O I：

10.1088/0953-4075/27/21/010

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Analytical expressions for the spherically averaged molecular charge distributions and radial moments in position and momentum space have been formulated. Calculations of radial moments with both self-consistent-held and configuration interaction wavefunctions have been carried out for 22 molecules in their ground states. The applications of the current results in density functional theory are discussed.

引用

页码：5159 / 5173

页数：15

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