Excited Electronic States and Molecular Vibrations of Thiophosgene

Abstract

The most general vibration potential function of the lower excited electronic state of thiophosgene is computed and interpreted in terms of theory. It is shown that the π^* antibonding orbital is not far from being localized in the CS bond and that the sulfur lone pair electrons play a great part in the angular rigidity of the molecule. A general rule for the behavior of the sign of the cross terms is formulated. A preliminary study of the next excited state is undertaken and a correlation between some properties of the molecular orbitals of both states is made.