Subroutines for the evaluation of exchange integrals in the impact parameter formulation of atomic charge transfer collisions

Published: 1 January 1980| Version 1 | DOI: 10.17632/tpgrgs4ff3.1
C.J. Noble


Title of program: IPEXMAT Catalogue Id: ACZU_v1_0 Nature of problem A convenient description of atomic charge transfer collisions at moderate and high velocities is provided by the impact parameter formalism. Within this formalism it is advantageous to use a basis consisting of Slater-type orbitals which possess the virtue of having an appropriate asymptotic behaviour. This choice, however, leads to exchange integrals which are difficult to compute rapidly. The present collection of subroutines is designed to compute tables of these one- electron exchange integr ... Versions of this program held in the CPC repository in Mendeley Data aczu_v1_0; IPEXMAT; 10.1016/0010-4655(80)90087-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics