Excited Electronic States and Molecular Vibrations of Thiophosgene

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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.