Dipole–octupole polarisability of uranium hexafluoride and theoretical prediction of anisotropic light-scattering spectrum using new intermolecular potential

Abstract

ABSTRACTThe higher order dipole–octupole polarisability of uranium hexafluoride has been determined from anisotropic collision-induced light scattering (CILS) of gaseous UF6. A new isotropic intermolecular potential was proposed. The CILS spectra were analysed using present and literature intermolecular potentials. Our estimates for the dipole–octupole polarisability is |E| = 507.3 a.u., which is in a good agreement with our new ab initio value and literature theoretical estimates. Our best theoretical values of (hyper)polarisabilities calculated at the CCSD(T) level of theory are as follows: α = 54.63 a.u., E = −555.3 a.u., C = 595.1 a.u., and γ = 2103 a.u.