THE EFFECT OF ELCTRON CORRELATION ON THE SHELL STRUCTURE OF ATOMS

被引：15

作者：

DEPROFT, F

GEERLINGS, P

机构：

[1] Eenheid Algemene Chemie (ALGC), Faculteit Wetenschappen, Vrije Universiteit Brussel (VUB), 1050 Brussels

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 220卷 / 06期

关键词：

D O I：

10.1016/0009-2614(94)00187-1

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 effect of electron correlation on the spherically averaged electron density rho(r) and the radial density distribution function D(r), exhibiting the shell structure of atoms, is studied, using basis sets consisting of contracted Gaussians, for the atoms Li through Ar. These effects were shown to be of smaller importance as compared to the effect associated to basis set extension.

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页码：405 / 410

页数：6

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