Evaluation of two-center, two-electron integrals

被引：7
|
作者：
Ferrón, A [1 ]
Serra, P [1 ]
机构：
[1] Natl Univ Cordoba, Fac Matemat Astron & Fis, RA-5000 Cordoba, Argentina
来源：
JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2006年 / 2卷 / 02期
关键词：
D O I：
10.1021/ct0502662
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：
We present a new analytic treatment of two-electron integrals over two-center integrals including correlation (interelectronic distance) explicitly in the wave function. All the integrals needed for the evaluation of the matrix elements of any diatomic two-electron molecule are obtained as analytic recursion expressions. As an application of this method in molecular physics, we calculate the value of the ground-state energy and equilibrium internuclear distance of the hydrogen molecule in the Born-Oppenheimer approximation.
引用
收藏
页码：306 / 311
页数：6
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