ACCURATE ALGEBRAIC DENSITIES AND INTRACULES FOR HELIUM-LIKE IONS

被引：52

作者：

KOGA, T ^{[1
]}

KASAI, Y ^{[1
]}

THAKKAR, AJ ^{[1
]}

机构：

[1] UNIV NEW BRUNSWICK,DEPT CHEM,FREDERICTON E3B 6E2,NB,CANADA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1993年 / 46卷 / 06期

关键词：

D O I：

10.1002/qua.560460603

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：

Accurate electron number densities and interelectronic distance (intracule) densities are given in simple algebraic form for the ground states of H-, He, Li+, Be2+, B3+, and Ne8+. The densities are obtained from systematic sequences of increasingly accurate Hylleraas-type wave functions. The most accurate densities are obtained from 204-term wave functions that lead to variational energies no more than 16 nano-Hartrees above the exact ones. The algebraic densities permit the evaluation of systematic sequences of many expectation values. Some moments of the densities are evaluated in this manner.

引用

页码：689 / 699

页数：11

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