Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 123, Issue 13, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2047569
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A method for constructing diabatic potential-energy matrices from ab initio quantum chemistry data is described and tested for use in exact quantum reactive scattering. The method is a refinement of that presented in a previous paper, in that it accounts for the presence of the nonremovable derivative coupling. The accuracy of quantum dynamics on this type of diabatic potential is tested by comparison with an analytic model and for an ab initio description of the two lowest-energy states of H-3. (c) 2005 American Institute of Physics.
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