Inelastic molecule-corrugated surface scattering using the close-coupling wave-packet method

Published: 1 January 1991| Version 1 | DOI: 10.17632/jxbxk8ctzw.1
R.C. Mowrey, D.J. Kouri


Abstract A computer program for calculating transition probabilities for rotationally and translationally inelastic scattering of homonuclear diatomic molecules from static, corrugated surfaces is described. The program uses an exact quantum-mechanical method which combines a close-coupling expansion of the internal states with a time-dependent wave-packet description of the center-of-mass motion. The wave function is propagated in time using an expansion of the time-evolution operator in a series of ... Title of program: CCWPSURF Catalogue Id: ABTS_v1_0 Nature of problem The transition probabilities are calculated for rotationally and translationally inelastic scattering of a homonuclear diatomic molecule from a static, corrugated surface with a rectangular surface unit cell. Versions of this program held in the CPC repository in Mendeley Data ABTS_v1_0; CCWPSURF; 10.1016/0010-4655(91)90242-D This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics