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

Journal Article · Sat Dec 14 00:00:00 EST 2013 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4840475· OSTI ID:22253804

Jiang, Bin; Guo, Hua ^[1]

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1. Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)

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.

• OSTI ID: 22253804
• Journal Information: Journal of Chemical Physics, Vol. 139, Issue 22; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
CROSS SECTIONS
HYDROCYANIC ACID
HYDROGEN
OSCILLATIONS
POTENTIAL ENERGY
SUDDEN APPROXIMATION