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Quantum Mechanics of the H+H2 Reaction: Exact Scattering Probabilities for Collinear Collisions

Truhlar, Donald G. and Kuppermann, Aron (1970) Quantum Mechanics of the H+H2 Reaction: Exact Scattering Probabilities for Collinear Collisions. Journal of Chemical Physics, 52 (7). pp. 3841-3843. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:TRUjcp70

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Abstract

The H + H2 reaction is very important in theoretical chemical dynamics (1-4). A model that is often used to study this reaction is to restrict the atoms to lie on a nonrotating line throughout the collision and to consider that the system is electronically adiabatic, i.e., it remains the lowest electronic state throughout the collision. This reduces the problem to scattering of three particles on a potential energy surface which is a function of two linearly independent coordinates. This model has been studied classically (5-8), and Mortensen and Pitzer (9) have calculated exact quantum mechanical reaction probabilities at five relative translational energies E0. In this Communication, we present some results of our more extensive exact calculations on this model of the H + H2 reaction and show their consequences for the validity of approximate theories of chemical reactions. For the cases considered here, the assumption of electronic adiabaticity causes very little error (10).


Item Type:Article
Additional Information:Copyright © 1970 American Institute of Physics. Received 16 December 1969. We are thankful to Dr. Nicholas, W. Winter, and Dr. Isaiah Shavitt for discussions. Research supported in part by the U.S. Atomic Energy Commission, Report Code CALT-767P4-58.
Record Number:CaltechAUTHORS:TRUjcp70
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:TRUjcp70
Alternative URL:http://dx.doi.org/10.1063/1.1673570
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:10495
Collection:CaltechAUTHORS
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Deposited On:09 May 2008
Last Modified:26 Dec 2012 10:01

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