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
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 (Jtot = 0) state-to-state S-matrix elements for both the abstraction and exchange channels of the H + H2O reaction.
- Authors:
-
[2];
- Univ. of New Mexico, Albuquerque, NM (United States)
- 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. https://doi.org/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. https://doi.org/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 = {Thu Feb 11 00:00:00 EST 2016},
month = {Thu Feb 11 00:00:00 EST 2016}
}
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