Quantum mechanical interference effects on vibrational excitation in the reaction D+H2→HD+H: Delay times and dependence of the vibrational enhancement on angular momentum

Meishan Zhao, Donald G. Truhlar, Donald J. Kouri, Yan Sun, David W. Schwenke

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Abstract

We have calculated accurate state-to-state transition probabilities and delay times for D + H2 reactive collisions. For zero total angular momentum we find three quasibound states that lead to enhanced vibrational excitation of the products in the energy range 0.93-1.23 eV; the enhanced vibrational excitation at the lowest-energy resonance coincides with the recent experimental observation by Phillips, Levene, and Valentini that vibrational excitation of the reaction products is more probable at a total energy of 0.94-0.95 eV than at 1.06-1.07 eV, and we show that there is a significant positive contribution of about 12 fs to the delay time associated with this resonance behavior. At higher angular momentum, though, the trend is reversed.

Original languageEnglish (US)
Pages (from-to)281-288
Number of pages8
JournalChemical Physics Letters
Volume156
Issue number2-3
DOIs
StatePublished - Mar 31 1989

Bibliographical note

Funding Information:
The authors are grateful to Jeff P. Brooks for assistance running the higher-total-angularm omenta calculations, to Bruce Garrett, Philippe Hal&k, Kenneth Haug, Mirjana Mladenovic, and Omar Sharafeddinf or other valuable contributions to this researche ffort, and to James Valentini for communicating his results in preprint form. This work was supportedi n part by the National Science Foundation, the Minnesota SupercomputeIrn stitute, and the Graduate School of the University of Minnesota.

Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.

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