A new insight into the dipole-quadrupole and dipole-octupole polarizabilities of CCl4 from ab initio calculations and anisotropic light scattering experiment
The dipole–quadrupole and dipole–octupole polarizabilities of CCl4 have been determined from collision-induced light scattering (CILS) spectrum. (Hyper)polarizabilities were calculated at the CCSD(T) level of theory with aug-cc-pVXZ (X = D, T, Q) basis sets. The CILS spectra were analyzed using our new intermolecular potential and those available in literature. The quality of the present potential was checked by comparison between calculated and experimental thermophysical and transport properties over a wide temperature range. Our final estimates from experiment for these properties are |A|=62.7 a.u. and |E|=423.8 a.u. and the theoretical values of (hyper)polarizabilities calculated at the CCSD(T)/aug-cc-pVQZ level of theory are α = 69.27 a.u., A = 67.15 a.u., E = −203.97 a.u., C = 821.75 a.u., β = 11.88 a.u., and γ = 10 768.6 a.u.
Chemical physics letters. 2015. Vol. 639. P. 93-98
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A new insight into the dipole-quadrupole and dipole-octupole polarizabilities of CCl4 from ab initio calculations and anisotropic light scattering experiment