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- Title
Interpolation of diabatic potential-energy surfaces: quantum dynamics on ab initio surfaces.
- Authors
Evenhuis, Christian R; Lin, Xin; Zhang, Dong H; Yarkony, David; Collins, Michael A
- 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.
- Publication
The Journal of chemical physics, 2005, Vol 123, Issue 13, p134110
- ISSN
0021-9606
- Publication type
Journal Article
- DOI
10.1063/1.2047569