Interpolation of multidimensional diabatic potential energy matrices.
A method for constructing diabatic potential energy matrices by interpolation of ab initio quantum chemistry data is described and tested. This approach is applicable to any number of interacting electronic states, and relies on a formalism and a computational procedure that are more general than those presented previously for the case of two electronic states. The method is tested against an analytic model for three interacting electronic states of NH(3) (+).
Godsi
Oded
O
Research School of Chemistry, Australian National University, Canberra ACT 0200, Australia.
Evenhuis
Christian R
CR
Collins
Michael A
MA