FAST ROUTINE FOR THE EVALUATION OF 2-CENTER INTEGRALS IN HEAVY-PARTICLE COLLISIONS

被引：2

作者：

DUBOIS, A ^{[1
]}

机构：

[1] UNIV COPENHAGEN,HC ORSTED INST,PHYS LAB,DK-2100 COPENHAGEN,DENMARK

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1991年 / 64卷 / 02期

关键词：

HEAVY-PARTICLE COLLISION; 2-CENTER MATRIX ELEMENT; ELECTRON TRANSLATIONAL FACTOR; SLATER-TYPE ORBITAL;

D O I：

10.1016/0010-4655(91)90039-N

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

A fast Fortran routine is proposed to compute accurately exchange matrix elements which arise in heavy-particle collision theory. The one-electron integrals are evaluated for Slater-type orbitals, centred on each of the two cores, and modified by electron translational factors. The subroutine is designed to compute overlap matrix elements and has also the convenient feature to provide, without any further computational efforts, results for many related integrals, e.g. coupling matrix elements.

引用

页码：300 / 310

页数：11