Structural and vibrational properties of vanadium (III) oxofluoride and oxochloride-a theoretical study

The potential energy surfaces of FVO and ClVO are studied using the density functional theory. It is found that the potential energy surface of both molecules is dominated by triplet states. Several singlet states are found close in energy, though. A good agreement is found between experimental and calculated vibrational frequencies except for the V-F stretching mode, which is predicted to be too low by the present results. The frequencies corresponding to the O-V-X bending mode are provided as a guide for future experimental studies. An estimation of the force constants, mean amplitudes of vibration, and thermodynamic functions is performed, too, in order to get a deeper insight into the bond properties of the title molecules.