Jahn–Teller Effect in VCl₄

Abstract

A theoretical study is made of the Jahn-Teller and other properties of vanadium tetrachloride. Relativistic effective core potentials and corresponding valence spin-orbit operators are used with Gaussian atomic orbitals to compute self-consistent-field and spin-orbit configuration-interaction wave functions. Energy-surface parameters, electronic excitation energies, vibronic energy levels, and g factors are computed. Electron correlation is shown to have a substantial effect on the Jahn-Teller properties. As have others, we find the Jahn-Teller effect in VCl4 to be of the dynamic form.