Sign-consistent dynamical couplings between ab initio three-center wave functions.
We present a method to ensure the sign consistency of 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.
Errea
L F
LF
Laboratorio Asociado al CIEMAT de Física, Atómica y Molecular en Plasmas de Fusión, Departamento de Química, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
Fernández
L
L
Macías
A
A
Méndez
L
L
Rabadán
I
I
Riera
A
A