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

By S. J. Greaves, D. Murdock and E. Wrede

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

Topics: Atom-molecule reactions, Chemical exchanges, Deuterium, Hydrogen neutral atoms, Reaction kinetics theory, Vibrational states.
Publisher: American Institute of Physics
Year: 2008
DOI identifier: 10.1063/1.2902973
OAI identifier: oai:dro.dur.ac.uk.OAI2:10149
Journal:

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