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

ABSTRACT

The 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.

KEYWORDS:

• Collision-induced light scattering
• intermolecular potential
• multipolar polarisabilities
• UF₆

Acknowledgements

The ab initio calculations were carried out using PHC resources of Skif-Cyberia (Tomsk State University).

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

Y.N. Kalugina acknowledges the support of RFBR [grant number 13-05-00751], [grant number 15-05-00736].