Interpolation of diabatic potential energy surfaces.
A method is presented for constructing diabatic potential energy matrices from ab initio quantum chemistry data. The method is similar to that reported previously for single adiabatic potential energy surfaces, but correctly accounts for the nuclear permutation symmetry of diabatic potential energy matrices and other complications that arise from the derivative coupling of electronic states. The method is tested by comparison with an analytic model for the two lowest energy states of H(3).
Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia.
Christian R
CR
Evenhuis
Michael A
MA
Collins