Electron scattering by closed or open shell diatomic molecules

Published: 1 January 1980| Version 1 | DOI: 10.17632/p4kxnh6k2r.1
G. Raşeev


Title of program: ELECTRON MOLECULE SCATTERING Catalogue Id: ACZS_v1_0 Nature of problem An extension of the existing low-energy electron diatomic molecule scattering program to open-shell molecular targets is presented. In this version, the orthogonalisation between bound and continuum orbitals is introduced. The K matrix elements and the eigen-phases for rotational excitation are evaluated. The final continuum wave function is also calculated and stored on file. Versions of this program held in the CPC repository in Mendeley Data ACZS_v1_0; ELECTRON MOLECULE SCATTERING; 10.1016/0010-4655(80)90007-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics