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A quasiclassical trajectory study of the time-delayed forward scattering in the hydrogen exchange reaction

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

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Authors

S.J. Greaves

D. Murdock



Abstract

The time-delayed forward scattering mechanism recently identified by Althorpe [Nature (London) 416, 67 (2002)] for the H+D-2(v=0, j=0)-> HD(v'=3, j'=0)+D reaction was analyzed by using quasiclassical trajectory (QCT) methodology. The QCT results were found to match the quantum wavepacket snapshots of Althorpe , albeit without the quantum scattering effects. Trajectories were analyzed on the fly to investigate the dynamics of the atoms during the reaction. The dominant reaction mechanism progresses from hard collinear impacts, leading to direct recoil, toward glancing impacts. The increased time required for forward scattered trajectories is due to the rotation of the transient HDD complex. Forward scattered trajectories display symmetric stretch vibrations of the transient HDD complex, a signature of the presence of a resonance, or a quantum bottleneck state.

Citation

Greaves, S., Murdock, D., & Wrede, E. (2008). A quasiclassical trajectory study of the time-delayed forward scattering in the hydrogen exchange reaction. The Journal of Chemical Physics, 128(16), Article 164307. https://doi.org/10.1063/1.2902973

Journal Article Type Article
Publication Date Apr 1, 2008
Deposit Date Oct 30, 2012
Publicly Available Date Mar 28, 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 164307
DOI https://doi.org/10.1063/1.2902973
Keywords Atom-molecule reactions, Chemical exchanges, Deuterium, Hydrogen neutral atoms, Reaction kinetics theory, Vibrational states.

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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. (2008) 'A quasiclassical trajectory study of the time-delayed forward scattering in the hydrogen exchange reaction.', Journal of chemical physics., 128 (16). p. 164307 and may be found at http://dx.doi.org/10.1063/1.2902973




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