Published November 1, 1984 | Version v1
Journal article

Simple DWBA (''Franck--Condon'') treatment of H-atom transfers between two heavy particles

  • 1. Arthur Amos Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91125

Description

A simple DWBA (Franck--Condon) method for calculating the probability of transferring a light particle between two heavy ones in a collinear collision at energies below and around the reaction threshold is presented. The region is the important one for the thermal reaction rates. The method is tested for two different model LEPS surfaces for H-atom transfer with moderately high barriers. The results are in good agreement with those of accurate multichannel calculations.The transition probability is calculated as an overlap integral over the reactants' and products' wave functions and the interaction potential. The reactants' and products' wave functions are calculated from their respective distortion potentials as one-term adiabatically separable approximations. Both the distortion potentials and the interaction potentials are extracted straightforwardly from the LEPS surface. The novel feature of the approach is that for the first time accurate results for the absolute values of the reaction probability are obtained from a simple overlap of single-channel approximate wave functions obtained directly from the respective parts of the potential energy surface for the reaction

Additional details

Publishing Information

Journal Title
J. Chem. Phys.
Journal Volume
81
Journal Issue
9
Series
J. Chem. Phys.
Journal Page Range
3962-3966
ISSN
0021-9606

INIS

Country of Publication
United States
Country of Input or Organization
United States
INIS RN
16032092
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Descriptors DEI
ATOM-MOLECULE COLLISIONS; CHEMICAL REACTION KINETICS; DWBA; FRANCK-CONDON PRINCIPLE; HYDROGEN
Descriptors DEC
ATOM COLLISIONS; BORN APPROXIMATION; COLLISIONS; ELEMENTS; KINETICS; MOLECULE COLLISIONS; NONMETALS; REACTION KINETICS