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Title: State-to-state differential cross sections for D 2 + OH → D + DOH reaction: Influence of vibrational excitation of OH reactant

Abstract

Here, state-to-state differential cross sections (DCSs) are computed quantum mechanically in full dimensionality for the title reaction using a reactant-product decoupling scheme. The DCSs are calculated at three collision energies of 0.25, 0.28, and 0.34 eV, corresponding to the existing experimental results. In good agreement with experiment, the calculated DCSs are dominated by backward scattering, thanks to the direct rebound mechanism, and the DOH product has two quanta of OD stretching vibration in the newly formed OD bond. In addition, the vibrational excitation of the OH reactant is found to result in a very different but predictable vibrational distribution of the DOH product. It is further shown at the state-to-state level that the DCSs of the DOH( v OD, v b, v OH) product state from the OH( v = 1) reactant state resemble the ones of the DOH( v OD, v b, v OH-1) product state from the OH( v = 0) reactant state, thanks to the spectator nature of the OH moiety.

Authors:
 [1]; ORCiD logo [2];  [1]
  1. Univ. of New Mexico, Albuquerque, NM (United States)
  2. Chinese Academy of Sciences, Dalian (China)
Publication Date:
Research Org.:
Univ. of New Mexico, Albuquerque, NM (United States). Dept. of Chemistry and Chemical Biology
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1464927
Alternate Identifier(s):
OSTI ID: 1328227
Grant/Contract Number:  
SC0015997
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 13; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Zhao, Bin, Sun, Zhigang, and Guo, Hua. State-to-state differential cross sections for D2 + OH → D + DOH reaction: Influence of vibrational excitation of OH reactant. United States: N. p., 2016. Web. doi:10.1063/1.4964322.
Zhao, Bin, Sun, Zhigang, & Guo, Hua. State-to-state differential cross sections for D2 + OH → D + DOH reaction: Influence of vibrational excitation of OH reactant. United States. doi:10.1063/1.4964322.
Zhao, Bin, Sun, Zhigang, and Guo, Hua. Fri . "State-to-state differential cross sections for D2 + OH → D + DOH reaction: Influence of vibrational excitation of OH reactant". United States. doi:10.1063/1.4964322. https://www.osti.gov/servlets/purl/1464927.
@article{osti_1464927,
title = {State-to-state differential cross sections for D2 + OH → D + DOH reaction: Influence of vibrational excitation of OH reactant},
author = {Zhao, Bin and Sun, Zhigang and Guo, Hua},
abstractNote = {Here, state-to-state differential cross sections (DCSs) are computed quantum mechanically in full dimensionality for the title reaction using a reactant-product decoupling scheme. The DCSs are calculated at three collision energies of 0.25, 0.28, and 0.34 eV, corresponding to the existing experimental results. In good agreement with experiment, the calculated DCSs are dominated by backward scattering, thanks to the direct rebound mechanism, and the DOH product has two quanta of OD stretching vibration in the newly formed OD bond. In addition, the vibrational excitation of the OH reactant is found to result in a very different but predictable vibrational distribution of the DOH product. It is further shown at the state-to-state level that the DCSs of the DOH(vOD, vb, vOH) product state from the OH(v = 1) reactant state resemble the ones of the DOH(vOD, vb, vOH-1) product state from the OH(v = 0) reactant state, thanks to the spectator nature of the OH moiety.},
doi = {10.1063/1.4964322},
journal = {Journal of Chemical Physics},
number = 13,
volume = 145,
place = {United States},
year = {Fri Oct 07 00:00:00 EDT 2016},
month = {Fri Oct 07 00:00:00 EDT 2016}
}

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