Theoretical study, including correlation effects, of the low-energy photoelectron spectrum of ozone

Abstract

The reasons for the prediction by Koopmans' theorem of the incorrect order of the low-lying ionic states of O⁺₃ are investigated. Such a discrepancy does not arise from differential orbital relaxation occurring on ionization, but is associated with the different correlation energies of the various states of O⁺₃ which we have obtained from large scale configuration interaction calculations.