The molecular symmetry adapted non - adiabatic coupling terms and diabatic Hamiltonian matrix

Abstract

We calculate the adiabatic Potential Energy Surfaces (PESs) and the Non - Adiabatic Coupling Terms (NACTs) for the excited electronic states (2² E' and 1² A'₁) of Na₃ cluster at the MRCI level by using ab initio quantum chemistry package (MOLPRO), where the NACTs are adapted with Molecular Symmetry (MS) by employing appropriate Irreducible Representations (IREPs). Such terms are incorporated into the Adiabatic to Diabatic Transformation (ADT) equations to obtain the ADT angles to construct the continuous, single - valued, symmetric and smooth 3 × 3 diabatic Hamiltonian matrix.