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

页码：306 / 311

页数：6

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