Schwingungsberechnungen der isotopen VOCl3-Moleküle, des VOBr3 und der Verbindungen VOCln Br3-n , sowie einige Molekularkonstanten der Titelverbindungen

Abstract

Abstract In order to determine the isotopic splittings of the vibrational frequencies of isotopieally substituted vanadium oxytrichloride and to present the correlation between VOCl3 and VOBr3 a set of force fields was constructed for the isotopic species of VOCl3 , VOCl2Br, VOCIBr2, and VOBr3 . The conventional descriptions of the fundamentals are supported by the calculated potential energy distribution in all cases. Furthermore the calculations of certain molecular constants such as the mean amplitudes, their corresponding K-values, the Coriolis coupling constants of the -type and some thermodynamic quantities have been performed.