Can Coulomb Sturmians Be Used as a Basis for N-Electron Molecular Calculations?

被引:9
|
作者
Avery, John [1 ]
Avery, James [2 ]
机构
[1] Univ Copenhagen, Dept Chem, DK-1168 Copenhagen, Denmark
[2] Univ Copenhagen, Dept Comp Sci, DK-1168 Copenhagen, Denmark
来源
JOURNAL OF PHYSICAL CHEMISTRY A | 2009年 / 113卷 / 52期
关键词
MOMENTUM-SPACE ORBITALS; INTEGRALS;
D O I
10.1021/jp9040502
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
A method is proposed for using isoenergetic configurations formed from many-center Coulomb Sturmians as a basis for calculations on N-electron molecules. Such configurations are Solutions to an approximate N-electron Schrodinger equation with a weighted potential, and they are thus closely analogous to the Goscinskian configurations that we have used previously to study atomic spectra. We show that when the method is applied to diatomic molecules, all of the relevant integrals are pure functions of the parameter s = kR, and therefore they can be evaluated once and for all and stored.
引用
收藏
页码:14565 / 14572
页数:8
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