Time-Dependent Quantum Dynamics Study of the $F+CD_4→DF+CD_3$ Reaction

Time-Dependent Quantum Dynamics Study of the $F+CD_4→DF+CD_3$ Reaction

Year:    2015

Author:    Yu-Ping Wang, Peng-Xiu Yan, Yi-Da Li, Dun-You Wang

Journal of Atomic and Molecular Sciences, Vol. 6 (2015), Iss. 4 : pp. 243–253

Abstract

A four-degrees-of-freedom, time-dependent quantum wave packet propagation method is employed to study the $F+CD_4→DF+CD_3$ reaction. The calculations show a common resonance peak appears in the reaction probabilities, which verifies the prediction of such resonance from experiment. For $F+CD_4,$ the vibrational excitations of the $C$-$H$ stretching mode enhance the reactivity, whereas the $C$-$X$ umbrella vibrational excitations hinder the reaction; and the translational energy is more effective than vibrational energy at very lower collision energy, and less effective than the vibrational energy at most energy range. So for this endoergic early barrier reaction, the Polanyi rules cannot be extended to this poly-atomic reaction except at very low collision energy.

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Journal Article Details

Publisher Name:    Global Science Press

Language:    English

DOI:    https://doi.org/10.4208/jams.091615.102815a

Journal of Atomic and Molecular Sciences, Vol. 6 (2015), Iss. 4 : pp. 243–253

Published online:    2015-01

AMS Subject Headings:    Global Science Press

Copyright:    COPYRIGHT: © Global Science Press

Pages:    11

Keywords:    time-dependent quantum dynamics resonance cross section energy efficiency Polanyi rules.

Author Details

Yu-Ping Wang

Peng-Xiu Yan

Yi-Da Li

Dun-You Wang