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:
-
- Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)
- 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}
}