title: 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.
authors.affiliation: Department of Chemistry and Biochemistry, The Ohio State University , 100 West 18th Avenue, Columbus, Ohio 43210, United States.
authors.forename: K
authors.initials: K
authors.lastname: Zhao
authors.forename: H-L
authors.initials: HL
authors.lastname: Hsu
authors.forename: L
authors.initials: L
authors.lastname: Laux
authors.forename: R M
authors.initials: RM
authors.lastname: Pitzer