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Abstract
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 α xx =18·05 a.u., and α 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 α xx =24·02 a.u., α xx =36·06 a.u. and α 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.
Notes
This research was supported by the Institute of Low Temperatures and Structure Research of the Polish Academy of Sciences under contract MR-I.9.4.3.