Time-dependent wave packet approach state-to-state reactive scattering and application to H + O{sub 2} reaction
- New York Univ., NY (United States)
The time-dependent (TD) wave packet approach which we have been pursuing recently is extended to the calculation of state-to-state S matrix elements for reactive scattering in three dimensions for the H + O{sub 2} reaction. Three specific methods for extracting state-to-state S matrix elements and reaction probabilities from the time-dependent wave packet propagation are specifically discussed in this paper. These methods are based, respectively, on the time correlation function expression for S matrix elements, scattering amplitude expression for S matrix elements, and flux formula for reaction probabilities. The implementation of these methods to TD reactive scattering is discussed and application to the resonant H + O{sup 2} reaction is carried out to obtain state-to-state reaction probabilities for thousands of scattering energies. 29 refs., 5 figs.
- OSTI ID:
- 252935
- Journal Information:
- Journal of Physical Chemistry, Vol. 100, Issue 17; Other Information: PBD: 25 Apr 1996
- Country of Publication:
- United States
- Language:
- English
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