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.
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页码:689 / 699
页数:11
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