Non-adiabatic coupling in the potential energy surfaces of SO2 molecule.

Abstract

To investigate the potential energy surfaces and the coupling between the adiabatic states of SO2 molecules, it is necessary to consider the non-adiabatic coupling terms (NACTs), where the Born-Oppenheimer approximation breaks down. In this work, we analyze the conical intersections between 1 1A1 and 1 1B2 states (the A' states in Cs symmetry) and 1 1A2 and 1 1B1 states (the A'' states in Cs symmetry) using NACTs and adiabatic-to-diabatic transformation (ADT) angles. Our results confirm reasonable interaction between 1 1A1 and 1 1B2 states and strong interaction between 1 1A2 and 1 1B1 states.