Trial wave functions for multielectron atoms

被引:0
作者
Guiasu, S [1 ]
机构
[1] York Univ, Dept Math & Stat, N York, ON M3J 1P3, Canada
关键词
trial wave functions; minimum mean deviation from statistical equilibrium; correlations between electrons; the amount of interdependence between subsets of electrons; weighted mean orbits of the subshells of atoms;
D O I
10.1002/1097-461X(2001)81:6<389::AID-QUA1009>3.0.CO;2-P
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 study shows how the formalism induced by the minimum mean deviation from statistical equilibrium may be effectively applied to more complex atoms to obtain trial wave functions compatible with a shell picture of the atom. The objective is not only to recover the experimental value of the ground-state mean energy of the atom but rather to better approximate the unknown parameters of these trial functions and to calculate both correlations between electrons and the amount of interdependence among different subsets of electrons of the atoms. The examples and numerical results refer to the hydrogen, helium, lithium, beryllium, and boron atoms. The main computer program is also given. (C) 2001 John Wiley & Sons, Inc.
引用
收藏
页码:389 / 408
页数:20
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