State-to-state mode specificity in H + DOH(νOH = 1) → HD + OH(ν2 = 0) reaction: vibrational non-adiabaticity or local-mode excitation?-Reference-Cited by-同舟云学术

State-to-state mode specificity in H + DOH(νOH = 1) → HD + OH(ν2 = 0) reaction: vibrational non-adiabaticity or local-mode excitation?

Published:2018 Issue:1 Volume:20 Page:191-198
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zhao Bin¹²³⁴^ORCID,Sun Zhigang⁵⁶⁷⁸⁹,Guo Hua¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry and Chemical Biology

2. University of New Mexico

3. Albuquerque

4. USA

5. Center for Theoretical and Computational Chemistry

6. and State Key Laboratory of Molecular Reaction Dynamics

7. Dalian Institute of Chemical Physics

8. Chinese Academy of Sciences

9. Dalian 116023

Abstract

State-of-the-art full dimensional state-to-state quantum dynamics reveal a startling observation in which the DOH(ν_OH = 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.

Funder

U.S. Department of Energy

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP07199J

Reference68 articles.

1. Quantum Scattering Calculations on Chemical Reactions

2. Theories of reactive scattering