Sign-consistent dynamical couplings between ab initio three-center wave functions

摘要

We present a method to ensure the sign consistency or dynamical couplings between ab initio three-center wave functions.The method also allows to systematically "diabatize" avoided crossings between two potential energy surfaces,including conical intersections.Illustrations are presented for H_3~+,LiH_2~+ ,and NH_2~(5+) quasimolecules.