Ab initio potential-energy surfaces for the reactions OH+H2↔H2O+H

Please use this identifier to cite or link to this item: https://doi.org/10.1063/1.1372335

Title:	Ab initio potential-energy surfaces for the reactions OH+H2↔H2O+H
Authors:	Yang, M. Zhang, D.H. Collins, M.A. Lee, S.-Y.
Issue Date:	1-Jul-2001
Citation:	Yang, M., Zhang, D.H., Collins, M.A., Lee, S.-Y. (2001-07-01). Ab initio potential-energy surfaces for the reactions OH+H2↔H2O+H. Journal of Chemical Physics 115 (1) : 174-178. ScholarBank@NUS Repository. https://doi.org/10.1063/1.1372335
Abstract:	The potential energy surfaces (PES) for the reactions of the hydroxyl group with the hydrogen molecule and the competing exchange processes were analyzed. The ground state PES was constructed from a hybrid of a number of ab initio estimates of the electronic energy. It was found that the reaction dynamics for the collisions of OH and H2 do not take place on the single adiabatic ground state surface due to the presence of another low lying state in the entrance channel.
Source Title:	Journal of Chemical Physics
URI:	http://scholarbank.nus.edu.sg/handle/10635/93037
ISSN:	00219606
DOI:	10.1063/1.1372335
Appears in Collections:	Staff Publications

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