RASCHETY METODOM FUNKCIONALA PLOTNOSTI STATICHESKOY ELEKTRONNOY POLYARIZUEMOSTI FERROCENA: ISSLEDOVANIE ZAVISIMOSTI OT ATOMNOGO BAZISA
Abstract and keywords
Abstract (English):
Within the density functional theory (B3LYP version) using a number of atomic basis sets, the main components of the static electron polarizability tensor of ferrocene have been calculated. It has been shown, that a reasonable agreement between theory and experiment can be achieved by using the 6-311+G(3d,2p) atomic basis set.

Keywords:
ферроцен, статическая электронная поляризуемость, теория функционала плотности, метод B3LYP, ferrocene, static electron polarizability, density functional theory, B3LYP method
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