A NONEMPIRICAL APPROACH TO GROUND-STATE JAHN-TELLER DISTORTION - CASE-STUDY OF VCL4+

A density functional based first-principles study of the Jahn-Teller ( JT) distortion of VCl4 is presented. The method used in this study inc ludes an exploration of the adiabatic energy surface along the JT acti ve mode as well as a full total energy relaxation along the path of mi nimal energy. The two approaches are shown to agree extremely well. A calculation of the JT stabilization energy with either method yields 5 1 cm(-1) for the flattened tetrahedron and 40 cm(-1) for the elongated conformation. For the JT-distortion a value of 0.08 Angstrom is predi cted. The results obtained in this work demonstrate once more the good ability of DFT calculations to predict the state energies as well as the corresponding structural parameters with a reasonable accuracy.