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