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State-to-state mode specificity in H + DOH( ν OH = 1) → HD + OH( ν 2 = 0) reaction: vibrational non-adiabaticity or local-mode excitation?

Journal Article · · Physical Chemistry Chemical Physics. PCCP (Print)
DOI:https://doi.org/10.1039/c7cp07199j· OSTI ID:1539886
 [1];  [2];  [1]
  1. Department of Chemistry and Chemical Biology; University of New Mexico; Albuquerque; USA
  2. Center for Theoretical and Computational Chemistry; and State Key Laboratory of Molecular Reaction Dynamics; Dalian Institute of Chemical Physics; Chinese Academy of Sciences; Dalian 116023
+ Show Author Affiliations

State-of-the-art full dimensional state-to-state quantum dynamics reveal a startling observation in which the DOH(νOH= 1) molecule reacts with a H atom to produce a vibrationless OH product. This interesting observation is attributed to a small OD excited local-mode component in the reactant wavefunction.

Research Organization:
Univ. of New Mexico, Albuquerque, NM (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0015997
OSTI ID:
1539886
Journal Information:
Physical Chemistry Chemical Physics. PCCP (Print), Vol. 20, Issue 1; ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English

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