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Title: Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods

Abstract

In this work, an eight-dimensional quantum dynamical model is proposed and applied to the title reaction. The reaction probabilities and integral cross sections have been determined for both the ground and excited vibrational states of the two reactants. The results indicate that the H2 stretching and CH3 umbrella modes, along with the translational energy, strongly promote the reactivity, while the CH3 symmetric stretching mode has a negligible effect. The observed mode specificity is confirmed by full-dimensional quasi-classical trajectory calculations. Lastly, the mode specificity can be interpreted by the recently proposed sudden vector projection model, which attributes the enhancement effects of the reactant modes to their strong couplings with the reaction coordinate at the transition state.

Authors:
 [1];  [2];  [3]; ORCiD logo [4];  [3];  [2]
  1. Key Laboratory of Magnetic Resonance in Biological Systems, Wuhan (China). National Center for Magnetic Resonance in Wuhan, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences; Hubei University for Nationalities (China). School of Chemical and Environmental Engineering
  2. Univ. of New Mexico, Albuquerque, NM (United States). Department of Chemistry and Chemical Biology
  3. Key Laboratory of Magnetic Resonance in Biological Systems, Wuhan (China). National Center for Magnetic Resonance in Wuhan, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences
  4. Nanyang Technological University (Singapore). Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences
Publication Date:
Research Org.:
Univ. of New Mexico, Albuquerque, NM (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1469566
Alternate Identifier(s):
OSTI ID: 1224229
Grant/Contract Number:  
FG02-05ER15694
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 143; Journal Issue: 15; 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; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Wang, Yan, Li, Jun, Chen, Liuyang, Lu, Yunpeng, Yang, Minghui, and Guo, Hua. Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods. United States: N. p., 2015. Web. doi:10.1063/1.4933240.
Wang, Yan, Li, Jun, Chen, Liuyang, Lu, Yunpeng, Yang, Minghui, & Guo, Hua. Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods. United States. doi:10.1063/1.4933240.
Wang, Yan, Li, Jun, Chen, Liuyang, Lu, Yunpeng, Yang, Minghui, and Guo, Hua. Tue . "Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods". United States. doi:10.1063/1.4933240. https://www.osti.gov/servlets/purl/1469566.
@article{osti_1469566,
title = {Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods},
author = {Wang, Yan and Li, Jun and Chen, Liuyang and Lu, Yunpeng and Yang, Minghui and Guo, Hua},
abstractNote = {In this work, an eight-dimensional quantum dynamical model is proposed and applied to the title reaction. The reaction probabilities and integral cross sections have been determined for both the ground and excited vibrational states of the two reactants. The results indicate that the H2 stretching and CH3 umbrella modes, along with the translational energy, strongly promote the reactivity, while the CH3 symmetric stretching mode has a negligible effect. The observed mode specificity is confirmed by full-dimensional quasi-classical trajectory calculations. Lastly, the mode specificity can be interpreted by the recently proposed sudden vector projection model, which attributes the enhancement effects of the reactant modes to their strong couplings with the reaction coordinate at the transition state.},
doi = {10.1063/1.4933240},
journal = {Journal of Chemical Physics},
number = 15,
volume = 143,
place = {United States},
year = {2015},
month = {10}
}

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