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

Journal Article · Tue Oct 21 04:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4898100· OSTI ID:22436600

Zhao, Bin; Guo, Hua ^[1]; Sun, Zhigang ^[2]

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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)

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.

• OSTI ID: 22436600
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 15 Vol. 141; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ATOMS
CORRELATION FUNCTIONS
HYDROGEN
PROBABILITY
S MATRIX
SCATTERING
WAVE PACKETS