应用Gauss积分法计算STO双中心重叠积分

高等学校化学学报 ›› 1991, Vol. 12 ›› Issue (5): 636.

应用Gauss积分法计算STO双中心重叠积分

郑元庆

福建师范大学化学系, 350007

收稿日期:1989-03-30 出版日期:1991-05-24 发布日期:1991-05-24

Gauss Quadrature Calculation for Two-Centre Overlap Integrals of Slate-Type Orbitals

Zheng Yuan-qing

Department of Chemistry, Fujian Teachers University, Fuzhou, 350007

Received:1989-03-30 Online:1991-05-24 Published:1991-05-24

摘要/Abstract

摘要： 本文将Gauss求积法引进STO双中心重叠积分的计算中.结果表明此法计算简便快速,具有相当高的精确度,并大大地扩展了STO双中心重叠积分的适用范围。

关键词: 分子积分, 重叠积分, 高斯积分法

Abstract: The Guass-Legendre numerical quadrature method was introduced into the calculation of STO two-centre overlap integrals. The result shows that this method is efficient and accurate, and it can be applicable to the integer power and non-integer power of r, and to the sufficiently wide range of values of orbital parameters and internuclear distances as well.

Key words: Molecules integrals, Overlap integrals, Gauss quadrature method

TrendMD:

郑元庆. 应用Gauss积分法计算STO双中心重叠积分. 高等学校化学学报, 1991, 12(5): 636.

Zheng Yuan-qing . Gauss Quadrature Calculation for Two-Centre Overlap Integrals of Slate-Type Orbitals. Chem. J. Chinese Universities, 1991, 12(5): 636.