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Title: Competition between abstraction and exchange channels in H + HCN reaction: Full-dimensional quantum dynamics

Abstract

Dynamics of the title reaction is investigated on an ab initio based potential energy surface using a full-dimensional quantum wave packet method within the centrifugal sudden approximation. It is shown that the reaction between H and HCN leads to both the hydrogen exchange and hydrogen abstraction channels. The exchange channel has a lower threshold and larger cross section than the abstraction channel. It also has more oscillations due apparently to quantum resonances. Both channels are affected by long-lived resonances supported by potential wells. Comparison with experimental cross sections indicates underestimation of the abstraction barrier height.

Authors:
;  [1]
  1. Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)
Publication Date:
OSTI Identifier:
22253804
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 22; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; CROSS SECTIONS; HYDROCYANIC ACID; HYDROGEN; OSCILLATIONS; POTENTIAL ENERGY; SUDDEN APPROXIMATION

Citation Formats

Jiang, Bin, and Guo, Hua, E-mail: hguo@unm.edu. Competition between abstraction and exchange channels in H + HCN reaction: Full-dimensional quantum dynamics. United States: N. p., 2013. Web. doi:10.1063/1.4840475.
Jiang, Bin, & Guo, Hua, E-mail: hguo@unm.edu. Competition between abstraction and exchange channels in H + HCN reaction: Full-dimensional quantum dynamics. United States. doi:10.1063/1.4840475.
Jiang, Bin, and Guo, Hua, E-mail: hguo@unm.edu. Sat . "Competition between abstraction and exchange channels in H + HCN reaction: Full-dimensional quantum dynamics". United States. doi:10.1063/1.4840475.
@article{osti_22253804,
title = {Competition between abstraction and exchange channels in H + HCN reaction: Full-dimensional quantum dynamics},
author = {Jiang, Bin and Guo, Hua, E-mail: hguo@unm.edu},
abstractNote = {Dynamics of the title reaction is investigated on an ab initio based potential energy surface using a full-dimensional quantum wave packet method within the centrifugal sudden approximation. It is shown that the reaction between H and HCN leads to both the hydrogen exchange and hydrogen abstraction channels. The exchange channel has a lower threshold and larger cross section than the abstraction channel. It also has more oscillations due apparently to quantum resonances. Both channels are affected by long-lived resonances supported by potential wells. Comparison with experimental cross sections indicates underestimation of the abstraction barrier height.},
doi = {10.1063/1.4840475},
journal = {Journal of Chemical Physics},
number = 22,
volume = 139,
place = {United States},
year = {Sat Dec 14 00:00:00 EST 2013},
month = {Sat Dec 14 00:00:00 EST 2013}
}