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A reactant-coordinate-based approach to state-to-state differential cross sections for tetratomic reactions

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4966966· OSTI ID:1465363
 [1];  [2];  [3]
  1. Univ. of New Mexico, Albuquerque, NM (United States). Dept. of Chemistry and Chemical Biology; Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA
  2. Chinese Academy of Sciences (CAS), Dalian (China). State Key Lab. of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Inst. of Chemical Physics
  3. Univ. of New Mexico, Albuquerque, NM (United States). Dept. of Chemistry and Chemical Biology
+ Show Author Affiliations
A new algorithm is proposed to compute quantum mechanically state-to-state differential cross sections for reactions involving four atoms in full dimensionality. This algorithm, which is based on the propagation of an initial state specific wave packet exclusively in reactant coordinates, extracts the S-matrix elements in the product channel by first interpolating the time-dependent wave packet using a collocation method at selected time intervals on the product coordinate grid and then projecting out the contributions of all final product states. Here, this approach is efficient and accurate, particularly for reactions that are dominated by a product well or long-range interactions. Validation of this approach is demonstrated for the H2 + OH → H + H2O reaction.
Research Organization:
Univ. of New Mexico, Albuquerque, NM (United States). Dept. of Chemistry and Chemical Biology
Sponsoring Organization:
USDOE; USDOE Office of Science (SC)
Grant/Contract Number:
SC0015997
OSTI ID:
1465363
Alternate ID(s):
OSTI ID: 1331402
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 18 Vol. 145; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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Fermi resonance controlled product branching in the H + HOD reaction journal January 2018
Quantum wavepacket method for state-to-state reactive cross sections in hyperspherical coordinates journal November 2018
An interaction-asymptotic region decomposition method for general state-to-state reactive scatterings journal April 2019
State-to-state chemical kinetic mechanism for HF chemical lasers journal November 2019

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