A reactant-product decoupling method for state-to-state reactive scattering
- Department of Chemistry, New York University, New York, New York 10003 (United States)
We propose a general and computationally attractive method that decouples the reactant from the product for state-to-state dynamics calculation in quantum reactive scattering with multiproduct arrangements. In this decoupled approach, the full wave function is divided into the reactant and product components that are connected through absorbing potentials. Using this method, the overall computational effort for state-to-state calculation is essentially the sum of those for the reactant and product arrangements separately. This method solves, to a large extent, the notorious problem of the choice of coordinates in quantum reactive scattering. Although the application of this decoupling method is specifically presented for time-dependent implementation in this communication, the basic methodology should also be applicable in the time-independent application as well. {copyright} {ital 1996 American Institute of Physics.}
- DOE Contract Number:
- FG02-94ER14453
- OSTI ID:
- 383750
- Journal Information:
- Journal of Chemical Physics, Vol. 105, Issue 14; Other Information: PBD: Oct 1996
- Country of Publication:
- United States
- Language:
- English
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