Wigner intracule for the Kellner helium-like ions

被引:9
作者
Gill, PMW [1 ]
Besley, NA [1 ]
O'Neill, DP [1 ]
机构
[1] Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England
关键词
D O I
10.1002/qua.20125
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 Kellner wavefunction for a helium-like ion is the Hartree-Fock solution wherein the orbital is a Slater-type function with the variationally optimal exponent zeta = Z - 5/16. The Wigner intracule W(u, v) of a system gives the joint quasiprobability of finding two electrons whose position space and momentum space separations are \r(1) - r(2)\ = u and \p(1) - p(2)\ = v, respectively. In this article, we extend Wigner intracule theory beyond Gaussian-type functions by deriving W(u, v) for the Kellner helium-like ions. Although we have not been able to express W(u, v) in closed form, our formulation reduces it to a two-dimensional integral that can be treated by quadrature. (C) 2004 Wiley Periodicals, Inc.
引用
收藏
页码:166 / 171
页数:6
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