Journal of Chemical Physics, Vol.106, No.14, 5910-5919, 1997
Calculations of Structure and Ir-Spectrum for Small UF6 Clusters
A new site-site intermolecular potential model for UF electrostatic and induction terms, is presented. The new potential, with the parameters adjusted according to the observed monomer transition dipole moment and reproducing the experimental temperature dependence of the second virial coefficient, is used to determine UF6 cluster structures up to the hexamer and, by means of a second order line shift formalism, corresponding IR-spectra in the region of the v(3) vibrational mode (at 627.724 cm(-1)). The contributions of the various potential terms to the frequency shifts are analyzed and the leading interaction mechanism is found to be the resonant dipole-dipole coupling. The theoretical spectra are compared and interpreted against recent Fourier transform IR-spectroscopy measurements.
Keywords:TRANSFORM INFRARED-SPECTROSCOPY;SF6 CLUSTERS;VIBRATIONAL PREDISSOCIATION;ELECTRONIC-STRUCTURE;FORCE-CONSTANT;MOLECULES;DIMERS;SIF4