A Chebyshev method for calculating state-to-state reaction probabilities from the time-independent wavepacket reactant-product decoupling equations
Journal Article
·
· Journal of Chemical Physics
- Department of Chemistry and Department of Physics, University of Houston, Houston, Texas 77204-5641 (United States)
- Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011 (United States)
Recently, Peng and Zhang have introduced the reactant-product decoupling (RPD) equations. These are an exact formulation of quantum mechanical reactive-scattering, whereby the Schroedinger equation is partitioned into a set of uncoupled equations, each of which describes the dynamics in one arrangement of the reaction. In this paper we derive an efficient method for solving the RPD equations which is based on the Chebyshev propagator. The derivation makes use of the recently derived time-independent wavepacket version of the RPD equations. We test the method by applying it to the collinear H+H{sub 2} reaction. {copyright} {ital 1997 American Institute of Physics.}
- Research Organization:
- Ames National Laboratory
- DOE Contract Number:
- W-7405-ENG-82
- OSTI ID:
- 544519
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 18 Vol. 106; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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