S.J. Greaves
A quasiclassical trajectory study of the time-delayed forward scattering in the hydrogen exchange reaction
Greaves, S.J.; Murdock, D.; Wrede, E.
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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