Quantum wave packet approach to the Eley–Rideal reactive scattering between a gas phase atom and an adsorbate

Published: 1 July 2001| Version 1 | DOI: 10.17632/bgns738g95.1
Didier Lemoine, Bret Jackson


Abstract A quantum wave packet code for studying Eley–Rideal scattering reactions of gas phase atoms with atoms adsorbed onto a rigid substrate is described. The flat surface approximation reduces the full treatment to three-dimensional (3D) numerical resolutions. The time evolution relies on the split operator propagator in a discrete, cylindrical coordinate representation. A pseudospectral strategy is used to evaluate efficiently the Hamiltonian operation by means of sequential 1D transformations be... Title of program: ERWP Catalogue Id: ADOF_v1_0 Nature of problem Reaction cross sections and product rovibrational (nu,j) distributions are computed for the direct-impact {A + BS(nu) => AB(nu,j) + S} molecular recombination process, where initially, A is a gas phase atom, B an atom adsorbed onto a substrate S, and nu indexes the quantum state of the adsorbate vibration with respect to the surface. Versions of this program held in the CPC repository in Mendeley Data ADOF_v1_0; ERWP; 10.1016/S0010-4655(01)00165-5 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