Fast routine for the evaluation of two-centre integrals in heavy-particle collisions

Published: 1 January 1991| Version 1 | DOI: 10.17632/x7y82j7tdf.1
Alain Dubois


Abstract 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... Title of program: JANPET Catalogue Id: ABZM_v1_0 Nature of problem A convenient description of heavy particle collisions is provided by the coupled-channel impact parameter method. For systems where electron capture channels are open, the overlap and coupling matrices are partly composed by two-centre integrals. These latter cannot be expressed in a compact analytical form when the scattering state is expanded on Slater- type orbitals, modified by electron translational factors to insure Galilean invariance of the theory. These exchange matrix elements are then ... Versions of this program held in the CPC repository in Mendeley Data ABZM_v1_0; JANPET; 10.1016/0010-4655(91)90039-N This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics