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A simple DWBA ("Franck–Condon") treatment of H-atom transfers between two heavy particles

Lopez, Vicente and Babamov, Vasil K. and Marcus, R. A. (1984) A simple DWBA ("Franck–Condon") treatment of H-atom transfers between two heavy particles. Journal of Chemical Physics, 81 (9). pp. 3962-3966. ISSN 0021-9606.

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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.

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Marcus, R. A.0000-0001-6547-1469
Additional Information:Copyright © 1984 American Institute of Physics. Received 1 May 1984; accepted 16 May 1984. We are pleased to acknowledge the support of this research by a grant from the Office of Naval Research, and (to V.L.) a Fulbright/Spanish Ministry of Education and Science Fellowship. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 7020.
Issue or Number:9
Record Number:CaltechAUTHORS:LOPjcp84
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:11029
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Deposited On:23 Jun 2008
Last Modified:22 Nov 2019 09:58

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