AB initio study of the spatial extension of the ethylene v state

Abstract

An AO basis containing 108 contracted cartesian gaussian functions is employed in a CI study of the V state of ethylene. The <Ψ&z.sfnc;Σ i x 2 i &z.sfnc;Ψ > value for this state is predicted to the in the 19–20 au 2 range, nearly doubl 3(π,π *) and ground states of this system.