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New, unexpected, and dominant mechanisms in the hydrogen exchange reaction.

Greaves, S. J. and Murdock, D. and Wrede, E. and Althorpe, S. C. (2008) 'New, unexpected, and dominant mechanisms in the hydrogen exchange reaction.', Journal of chemical physics., 128 (16). p. 164306.

Abstract

A quasiclassical trajectory study of the state specific H+D-2(v=0, j=0)-> HD(v'=0, j'=0)+D reaction at a collision energy of 1.85 eV (total energy of 2.04 eV) found that the scattering is governed by two unexpected and dominant new mechanisms, and not by direct recoil as is generally assumed. The new mechanisms involve strong interaction with the sloping potential around the conical intersection, an area of the potential energy surface not previously considered to have much effect upon reactive scattering. Initial investigations indicate that more than 50% of reactive scattering could be the result of these new mechanisms at this collision energy. Features in the corresponding quantum mechanical results can be attributed to these new (classical) reaction mechanisms.

Item Type:Article
Keywords:Atom-molecule reactions, Deuterium, Hydrogen neutral atoms, Potential energy surfaces, Reaction kinetics theory.
Full text:PDF - Published Version (1245Kb)
Status:Peer-reviewed
Publisher Web site:http://dx.doi.org/10.1063/1.2902972
Publisher statement:Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Greaves, S. J. and Murdock, D. and Wrede, E. and Althorpe, S. C. (2008) 'New, unexpected, and dominant mechanisms in the hydrogen exchange reaction.', Journal of chemical physics., 128 (16). p. 164306 and may be found at http://dx.doi.org/10.1063/1.2902972
Record Created:30 Oct 2012 15:35
Last Modified:02 Nov 2012 13:18

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