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)

本文介绍了一种计算同核双原子分子在静态、波纹表面旋转和平移非弹性散射的过渡概率的计算机程序。该程序采用了一种精确的量子力学方法，该方法结合了内部状态的紧密耦合展开与质心运动的时变波包描述。通过时间演化算子的级数展开传播波函数。