Please use this identifier to cite or link to this item: https://doi.org/10.1063/1.2047569
Title: Interpolation of diabatic potential-energy surfaces: Quantum dynamics on ab initio surfaces
Authors: Evenhuis, C.R.
Lin, X.
Zhang, D.H. 
Yarkony, D.
Collins, M.A.
Issue Date: 3-Oct-2005
Citation: Evenhuis, C.R., Lin, X., Zhang, D.H., Yarkony, D., Collins, M.A. (2005-10-03). Interpolation of diabatic potential-energy surfaces: Quantum dynamics on ab initio surfaces. Journal of Chemical Physics 123 (13) : -. ScholarBank@NUS Repository. https://doi.org/10.1063/1.2047569
Abstract: 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 H3. © 2005 American Institute of Physics.
Source Title: Journal of Chemical Physics
URI: http://scholarbank.nus.edu.sg/handle/10635/104800
ISSN: 00219606
DOI: 10.1063/1.2047569
Appears in Collections:Staff Publications

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