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Title: Calculation of the state-to-state S-matrix for tetra-atomic reactions with transition-state wave packets: H{sub 2}/D{sub 2} + OH → H/D + H{sub 2}O/HOD

Abstract

This work is concerned with the calculation of state-to-state S-matrix elements for four-atom reactions using a recently proposed method based on the quantum transition-state theory. In this approach, the S-matrix elements are computed from the thermal flux cross-correlation functions obtained in both the reactant and product arrangement channels. Since transition-state wave packets are propagated with only single arrangement channels, the bases/grids required are significantly smaller than those needed in state-to-state approaches based on a single set of scattering coordinates. Furthermore, the propagation of multiple transition-state wave packets can be carried out in parallel. This method is demonstrated for the H{sub 2}/D{sub 2} + OH → H/D + H{sub 2}O/HOD reactions (J = 0) and the reaction probabilities are in excellent agreement with benchmark results.

Authors:
;  [1];  [2]
  1. Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)
  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 (China)
Publication Date:
OSTI Identifier:
22436600
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 141; Journal Issue: 15; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ATOMS; CORRELATION FUNCTIONS; HYDROGEN; PROBABILITY; S MATRIX; SCATTERING; WAVE PACKETS

Citation Formats

Zhao, Bin, Guo, Hua, and Sun, Zhigang. Calculation of the state-to-state S-matrix for tetra-atomic reactions with transition-state wave packets: H{sub 2}/D{sub 2} + OH → H/D + H{sub 2}O/HOD. United States: N. p., 2014. Web. doi:10.1063/1.4898100.
Zhao, Bin, Guo, Hua, & Sun, Zhigang. Calculation of the state-to-state S-matrix for tetra-atomic reactions with transition-state wave packets: H{sub 2}/D{sub 2} + OH → H/D + H{sub 2}O/HOD. United States. https://doi.org/10.1063/1.4898100
Zhao, Bin, Guo, Hua, and Sun, Zhigang. 2014. "Calculation of the state-to-state S-matrix for tetra-atomic reactions with transition-state wave packets: H{sub 2}/D{sub 2} + OH → H/D + H{sub 2}O/HOD". United States. https://doi.org/10.1063/1.4898100.
@article{osti_22436600,
title = {Calculation of the state-to-state S-matrix for tetra-atomic reactions with transition-state wave packets: H{sub 2}/D{sub 2} + OH → H/D + H{sub 2}O/HOD},
author = {Zhao, Bin and Guo, Hua and Sun, Zhigang},
abstractNote = {This work is concerned with the calculation of state-to-state S-matrix elements for four-atom reactions using a recently proposed method based on the quantum transition-state theory. In this approach, the S-matrix elements are computed from the thermal flux cross-correlation functions obtained in both the reactant and product arrangement channels. Since transition-state wave packets are propagated with only single arrangement channels, the bases/grids required are significantly smaller than those needed in state-to-state approaches based on a single set of scattering coordinates. Furthermore, the propagation of multiple transition-state wave packets can be carried out in parallel. This method is demonstrated for the H{sub 2}/D{sub 2} + OH → H/D + H{sub 2}O/HOD reactions (J = 0) and the reaction probabilities are in excellent agreement with benchmark results.},
doi = {10.1063/1.4898100},
url = {https://www.osti.gov/biblio/22436600}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 15,
volume = 141,
place = {United States},
year = {Tue Oct 21 00:00:00 EDT 2014},
month = {Tue Oct 21 00:00:00 EDT 2014}
}