Separable basis analysis of the three-body problem as applied to the O+HCl--OH+Cl reaction
Conference
·
OSTI ID:560364
- Lawrence Berkeley National Lab., CA (United States)
The evaluation of quantum scattering quantities for three-body reactive systems is explored in conjunction with the optimal separable basis methodology, which is utilized in two different ways. First, results are obtained for the zero angular momentum case using a three-dimensional DVR Hamiltonian and optimized preconditioning. For the higher values of J, the helicity-conserving and J-shifting approximations are employed, after having first minimized the coriolis coupling via another application of the optimal basis method. Fixed-energy cumulative reaction probabilities and thermal rate constants are presented for the O+HCl reactive scattering system.
- OSTI ID:
- 560364
- Report Number(s):
- CONF-970443--
- Country of Publication:
- United States
- Language:
- English
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