应用Gauss积分法计算STO双中心重叠积分

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

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。

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.