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

Greaves, S.J.; Murdock, D.; Wrede, E.; Althorpe, S.C.

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Authors

S.J. Greaves

D. Murdock

S.C. Althorpe



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.

Citation

Greaves, S., Murdock, D., Wrede, E., & Althorpe, S. (2008). New, unexpected, and dominant mechanisms in the hydrogen exchange reaction. The Journal of Chemical Physics, 128(16), Article 164306. https://doi.org/10.1063/1.2902972

Journal Article Type Article
Publication Date Apr 1, 2008
Deposit Date Oct 30, 2012
Publicly Available Date Mar 29, 2024
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 128
Issue 16
Article Number 164306
DOI https://doi.org/10.1063/1.2902972
Keywords Atom-molecule reactions, Deuterium, Hydrogen neutral atoms, Potential energy surfaces, Reaction kinetics theory.

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Copyright 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




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