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

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)