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Title: A reactant-coordinate-based wave packet method for full-dimensional state-to-state quantum dynamics of tetra-atomic reactions: Application to both the abstraction and exchange channels in the H + H 2O reaction

Abstract

Here, an efficient and accurate wave packet method is proposed for the calculation of the state-to-state S-matrix elements in bimolecular reactions involving four atoms. This approach propagates an initial state specific wave packet in reactant Jacobi coordinates. The projection in product channels is carried out on projection planes, which have one less degree of freedom, by transforming both the time-dependent wave packet and final product states into a set of intermediate coordinates. This reactant-coordinate-based method is more efficient than product-coordinate-based methods because it typically requires a smaller number of basis functions or grid points and allows the determination of S-matrix elements for multiple product channels from a single propagation. This method is demonstrated in calculating the ( J tot = 0) state-to-state S-matrix elements for both the abstraction and exchange channels of the H + H 2O reaction.

Authors:
 [1]; ORCiD logo [2];  [1]
  1. Univ. of New Mexico, Albuquerque, NM (United States)
  2. Chinese Academy of Sciences, Dalian (China)
Publication Date:
Research Org.:
Univ. of New Mexico, Albuquerque, NM (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1469675
Alternate Identifier(s):
OSTI ID: 1237868
Grant/Contract Number:  
FG02-05ER15694
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 6; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Zhao, Bin, Sun, Zhigang, and Guo, Hua. A reactant-coordinate-based wave packet method for full-dimensional state-to-state quantum dynamics of tetra-atomic reactions: Application to both the abstraction and exchange channels in the H + H2O reaction. United States: N. p., 2016. Web. doi:10.1063/1.4941671.
Zhao, Bin, Sun, Zhigang, & Guo, Hua. A reactant-coordinate-based wave packet method for full-dimensional state-to-state quantum dynamics of tetra-atomic reactions: Application to both the abstraction and exchange channels in the H + H2O reaction. United States. doi:10.1063/1.4941671.
Zhao, Bin, Sun, Zhigang, and Guo, Hua. Thu . "A reactant-coordinate-based wave packet method for full-dimensional state-to-state quantum dynamics of tetra-atomic reactions: Application to both the abstraction and exchange channels in the H + H2O reaction". United States. doi:10.1063/1.4941671. https://www.osti.gov/servlets/purl/1469675.
@article{osti_1469675,
title = {A reactant-coordinate-based wave packet method for full-dimensional state-to-state quantum dynamics of tetra-atomic reactions: Application to both the abstraction and exchange channels in the H + H2O reaction},
author = {Zhao, Bin and Sun, Zhigang and Guo, Hua},
abstractNote = {Here, an efficient and accurate wave packet method is proposed for the calculation of the state-to-state S-matrix elements in bimolecular reactions involving four atoms. This approach propagates an initial state specific wave packet in reactant Jacobi coordinates. The projection in product channels is carried out on projection planes, which have one less degree of freedom, by transforming both the time-dependent wave packet and final product states into a set of intermediate coordinates. This reactant-coordinate-based method is more efficient than product-coordinate-based methods because it typically requires a smaller number of basis functions or grid points and allows the determination of S-matrix elements for multiple product channels from a single propagation. This method is demonstrated in calculating the (Jtot = 0) state-to-state S-matrix elements for both the abstraction and exchange channels of the H + H2O reaction.},
doi = {10.1063/1.4941671},
journal = {Journal of Chemical Physics},
number = 6,
volume = 144,
place = {United States},
year = {2016},
month = {2}
}

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