Structural and Vibrational Properties of Vanadium (III) Oxofluoride and Oxochloride - A Theoretical Study

REINALDO PIS DIEZ; ENRIQUE J BARAN

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM

ELSEVIER SCIENCE BV

Año: 2005 vol. 732 p. 155 - 159

0166-1280

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 thebond properties of the title molecules.