Assignment of the UV—photoelectron and low energy electronic spectrum of cycloocta-1,3,5,7-tetraene

Abstract

A series of ab initio configuration interaction studies in a multi-reference framework has been applied to the cyclooctatetraene system in its equilibrium structure. The UV-photoelectron spectrum is reassigned using a CI basis which includes shake-up states in the reference set. The selection of shake-up states is determined by calculation of the lower states of the singlet and triplet manifolds, which are also discussed.