Theoretical study of the Jahn-Teller effect on the spectroscopy of VCl4

The Jahn-Teller (JT) effect in VCl4 is studied using the intermediate neglect of differential overlap model parametrized for Spectroscopy, INDO/S. We demonstrate that the d-d bands observed in the gas phase absorption spectrum are mostly due to dynamic JT effects taking place in the ground and the first excited state of the molecule. Static distortions, favoring the ground state D2d structures, must also be taken into account in order to correctly reproduce the shape of the absorption spectrum.