State-to-state mode selectivity in the HD + OH reaction: Perspectives from two product channels

Zhao, Bin; Sun, Zhigang; Guo, Hua

doi:10.1063/1.4952764

Title: State-to-state mode selectivity in the HD + OH reaction: Perspectives from two product channels

Journal Article · Tue Jun 07 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4952764· OSTI ID:1471509

Zhao, Bin ^[1];

^[2]; Guo, Hua ^[1]

Univ. of New Mexico, Albuquerque, NM (United States). Dept. of Chemistry and Chemical Biology
Chinese Academy of Sciences (CAS), Dalian (China). Center for Theoretical and Computational Chemistry and State Key Lab. of Molecular Reaction Dynamics, Dalian Inst. of Chemical Physics

The state-to-state quantum dynamics (J_tot = 0) of the HD + OH(υ₂ = 0,1) reaction is studied using a reactant coordinate based method, which allows the analysis of both the H + DOH and D + HOH channels with a single propagation. The stretching vibration of the newly formed bond, namely, the OD bond in DOH and one OH bond in HOH, is excited, thanks to its strong coupling with the reaction coordinate at the transition state. On the other hand, the vibrational energy deposited into the OH reactant (υ₂ = 1) is sequestered during the reaction in the spectator OH mode. The combined effect leads to the excitation of both the OD and OH stretching modes in the DOH product, and the dominance of the (002) normal-mode state population in the HOH product, which in the local-mode picture corresponds to the excitation of both OH bonds with one quantum each. Lastly, the energy flow in this prototypical tetratomic reaction can be understood in terms of the sudden vector projection model.

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Research Organization:: Univ. of New Mexico, Albuquerque, NM (United States)

Sponsoring Organization:: USDOE; National Natural Science Foundation of China (NSFC)

Grant/Contract Number:: FG02-05ER15694; 21222308; 21133006; 21433009

OSTI ID:: 1471509

Alternate ID(s):: OSTI ID: 1255312

Journal Information:: Journal of Chemical Physics, Vol. 144, Issue 21; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 21 works

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