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

Stuart J. Greaves, Daniel Murdock, Eckart Wrede

Research output: Contribution to journalArticle

Abstract

The time-delayed forward scattering mechanism recently identified by Althorpe [Nature (London) 416, 67 (2002)] for the H+D-2(nu=0, j=0)-> HD(nu'=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. (c) 2008 American Institute of Physics.

Original languageEnglish
Article number164307
Pages (from-to)-
Number of pages8
JournalJournal of Chemical Physics
Volume128
Issue number16
DOIs
Publication statusPublished - 28 Apr 2008

Cite this

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abstract = "The time-delayed forward scattering mechanism recently identified by Althorpe [Nature (London) 416, 67 (2002)] for the H+D-2(nu=0, j=0)-> HD(nu'=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. (c) 2008 American Institute of Physics.",
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A quasiclassical trajectory study of the time-delayed forward scattering in the hydrogen exchange reaction. / Greaves, Stuart J.; Murdock, Daniel; Wrede, Eckart.

In: Journal of Chemical Physics, Vol. 128, No. 16, 164307, 28.04.2008, p. -.

Research output: Contribution to journalArticle

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