Nonreactive atom/molecule-surface scattering within the finite basis wave packet method

Published: 1 January 1996| Version 1 | DOI: 10.17632/668rfbvf6c.1
Didier Lemoine


Abstract A quantum wave packet code for studying nonreactive scattering of closed-shell atoms or diatomic molecules from a rigid surface is described. The time evolution relies on the Chebychev propagator. Up to 5 collider degrees of freedom, 3 in translation and 2 in rotation, are treated in a pseudospectral way with the momentum or finite basis representation as the primary space. Potential matrix elements are efficiently evaluated by means of sequential 1D transformations between momentum and coord... Title of program: FBWPSURF Catalogue Id: ADDR_v1_0 Nature of problem The scattering matrix and transition probabilities are computed for the nonreactive collisions of closed-shell atoms or diatomic molecules with a rigid surface. The inelastic channels which are considered are the diffractive scattering and the rotational (de-) excitation for a diatomic collider. The surface unit cell has the general form of a parallelogram. One may appropriately reduce the dimensionality by defining either a 1D vs a 2D corrugation or a flat surface. Versions of this program held in the CPC repository in Mendeley Data ADDR_v1_0; FBWPSURF; 10.1016/0010-4655(96)00064-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Surface Science, Condensed Matter Physics, Molecular Physics, Computational Physics