摘要：

The static electric dipole polarizabilities of acetylene and ethylene are calculated using the coupled Hartree-Fock approach and the so-called electric-field-variant (EFV) GTO basis sets with explicit dependence on the external electric field strength. The results obtained for the Huzinaga-Salez-Veillard CGTO basis set comprising only s- and p-type EFV GTO''s are presumably close to the corresponding Hartree-Fock limits. For the acetylene molecule (z-axis along the CC bond) the present near-HF results are ±xx=18·05 a.u., and ±zz=31·55 a.u. and for the ethylene molecule (y-axis along the CC bond, z-axis perpendicular to the molecular plane) they amount to ±xx=24·02 a.u., ±xx=36·06 a.u. and ±zz=21·60 a.u. In both cases the present values are very close to the available experimental data. Also a discussion of some other recent theoretical approaches to the calculation of molecular polarizabilities is given.

展开