Reactant-product decoupling method for state-to-state reactive scattering: A case study for 3D H+H{sub 2} exchange reaction (J=0)
- Department of Chemistry, New York University, New York, New York 10003 (United States)
In this paper, we present theoretical and computational details of implementing the recently developed reactant-product decoupling (RPD) method (J. Chem. Phys. {bold 105}, 6072 (1996)) for state-to-state quantum reactive scattering calculations of the prototypical H + H{sub 2} reaction in three dimensions. The main purpose of this paper is to explore important features of the RPD scheme for use as a general and efficient computational approach to study state-to-state quantum dynamics for polyatomic reactions by using 3D H + H{sub 2} as an example. Specific computational techniques and numerical details are explicitly provided for efficient application of this method in the time-dependent (TD) implementation. Using the RPD method, the calculated state-to-state reaction probabilities for the 3D H + H{sub 2} reaction are in excellent agreement with those from the time-independent variational calculations, and the computational cost of the RPD method is significantly lower than other existing TD methods for state-to-state dynamics calculations. {copyright} {ital 1997 American Institute of Physics.}
- OSTI ID:
- 463500
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 5 Vol. 106; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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