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/n8zs2h968r.1
Contributor:
C.J. NobleDescription
Title of program: REXMAT Catalogue Id: ACZV_v1_0 Nature of problem The impact parameter description of atomic charge transfer collisions using Slater-type orbitals as basis functions requires the computation of two-centre one-electron exchange integrals. The program REXMAT is designed to perform part of the algebra necessary to obtain these integrals in the form of one-dimensional integrals which may easily be evaluated numerically. Versions of this program held in the CPC repository in Mendeley Data ACZV_v1_0; REXMAT; 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)
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Categories
Physical Chemistry, Molecular Physics, Computational Physics