Strong shifts in diabatic nondynamic electron correlations cause conical intersection between low-lying closed-shell adiabatic singlets of like symmetry in ozone

Abstract

Using the quantum chemical construction of diabatic states from adiabatic states formulated in the subsequent paper, the lowest two 1A1 states of ozone are expressed in terms of its diabatic components and the interaction matrix Hij between them is determined. An analysis of the electronic structure of the diabatic states leads to an understanding of the reasons for the sign changes in ΔH and H12 and, hence, for the conical intersection between these two low-lying closed-shell adiabatic states of like symmetry.