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
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
收藏
页码:689 / 699
页数:11
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