MINDO/3 calculation of the atom—Atom self- and mutual polarizabilities for a hydrocarbon series

Autor: Vysotskii, Yu. B., Volodarets, V. V., Éilazyan, É. G., Gutyrya, L. S.
Zdroj: Theoretical and Experimental Chemistry; July 1995, Vol. 31 Issue: 4 p184-188, 5p
Abstrakt: A MINDO/3 calculation based on the Hartree—Fock perturbation theory gave the atom—atom self- and mutual polarizabilities of a series of hydrocarbons. A study was carried out on the effect of the perturbation-induced distortion of the electron—electron interaction and molecular relaxation on the calculated values.
Databáze: Supplemental Index