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

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 H 2 + OH → H + H 2O reaction.
Authors:
 [1] ; ORCiD logo [2] ;  [1]
  1. Univ. of New Mexico, Albuquerque, NM (United States). Dept. of Chemistry and Chemical Biology
  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
Publication Date:
Grant/Contract Number:
SC0015997
Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 18; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Research Org:
Univ. of New Mexico, Albuquerque, NM (United States). Dept. of Chemistry and Chemical Biology
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1465363
Alternate Identifier(s):
OSTI ID: 1331402