Diabatic approach to the close-coupling wave packet method in reactive scattering

Journal Article · Fri Nov 01 04:00:00 EST 1996 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.472645· OSTI ID:388176

Caratzoulas, S; Jackson, B ^[1]

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1. Department of Chemistry, Lederle Graduate Research Center, University of Massachusetts, Amherst, Massachusetts 01003 (United States)

This article explores a diabatic formulation of electronically adiabatic quantum reactive scattering problems. In particular, a diabatic approach to the close-coupling wave packet method is developed which allows us to perform, efficiently, accurate calculations using natural coordinate systems for both the reactant and product configurations. The efficiency and accuracy of the method are investigated in terms of the size of the basis sets, as well as in terms of the symmetry of the diabatic coupling and demonstrated for a model H+H{sub 2} collinear reaction. Extension of the method to three-dimensional problems is discussed. {copyright} {ital 1996 American Institute of Physics.}

• DOE Contract Number: FG02-87ER13744
• OSTI ID: 388176
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 19 Vol. 105; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
ACCURACY
CALCULATION METHODS
CHEMICAL REACTION KINETICS
CLOSE COUPLING APPROXIMATION
DIABATIC APPROXIMATION
HYDROGEN
HYDROGEN MOLECULES
SCATTERING
THREE-DIMENSIONAL CALCULATIONS
WAVE PACKETS