A new insight into the dipole-quadrupole and dipole-octupole polarizabilities of CCl4 from ab initio calculations and anisotropic light scattering experiment

作者：El Kader M S A^*; Kalugina Y N

来源：Chemical Physics Letters, 2015, 639: 93-98.

DOI：10.1016/j.cplett.2015.09.002

• Electrical properties
• CILS
• CCl4
• (Hyper)polarizabilities

The dipole-quadrupole and dipole-octupole polarizabilities of CCl4 have been determined from collisioninduced 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 vertical bar A vertical bar =62.7 a.u. and vertical bar E vertical bar=423.8 a.u. and the theoretical values of (hyper)polarizabilities calculated at the CCSD(T)/aug-ccpVQZ level of theory are alpha = 69.27 a.u., A = 67.15 a.u., E= -203.97 a.u., C= 821.75 a.u., beta = 11.88 a.u., and gamma = 10768.6 a.u.

• 出版日期2015-10-16