Time-dependent wave packet approach state-to-state reactive scattering and application to H + O{sub 2} reaction

Journal Article · Thu Apr 25 04:00:00 EDT 1996 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/jp9536662· OSTI ID:252935

Dai, J; Zhang, Z H ^[1]

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1. 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, Journal Name: Journal of Physical Chemistry Journal Issue: 17 Vol. 100; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
99 GENERAL AND MISCELLANEOUS
CALCULATION METHODS
CHEMICAL REACTIONS
HYDROGEN
MATHEMATICAL MODELS
OXYGEN
PHYSICAL CHEMISTRY
PROBABILITY