Quantum reactive scattering for three-body systems via optimized preconditioning, as applied to the O+HCl reaction

Journal Article · Wed Apr 01 04:00:00 EST 1998 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.475958· OSTI ID:615390

Poirier, B ^[1]

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1. Departments of Physics and Chemistry, University of California, Berkeley, California 94720 (United States)

The evaluation of quantum scattering quantities for three-body systems is explored in conjunction with the optimal separable basis methodology, which is utilized in two different ways. First, numerical results are obtained for the zero total angular momentum case using a three-dimensional discrete variable Hamiltonian with absorbing boundary conditions and optimized preconditioning. The J{ne}0 results are then estimated using helicity-conserving and J-shifting approximations, after minimizing the coriolis coupling via another application of the optimal basis method. An {open_quotes}effective potential{close_quotes} interpretation of the helicity-conserving approximation is employed, which obviates the requirement of a K-varying associated Legendre basis for the angular coordinate. This treatment also leads to an improved version of the J-shifting method that automatically incorporates centrifugal distortion and other effects. Fixed-energy cumulative reaction probabilities and thermal rate constants are presented for the O+HCl{r_arrow}OH+Cl reactive scattering system. {copyright} {ital 1998 American Institute of Physics.}

• OSTI ID: 615390
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 13 Vol. 108; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
CHEMICAL REACTION KINETICS
CORIOLIS FORCE
HYDROCHLORIC ACID
OXYGEN
QUANTUM MECHANICS
SCATTERING
THREE-BODY PROBLEM