Quantum-chemical modeling of endohedral derivatives of buckminsterfullerenes Gd@C(CHR) and Gd@C(CHR).

Autor: Dikusar, E. A., Zelenkovskii, V. M., Potkin, V. I., Yudzin, A. A.
Předmět:
Zdroj: Theoretical & Experimental Chemistry; Jul2010, Vol. 46 Issue 4, p213-217, 5p, 3 Diagrams, 2 Charts
Abstrakt: The structural energies of the endohedral derivatives of buckminsterfullerenes Gd@C(CHR) and Gd@C(CHR) were calculated by quantum-chemical methods - semiempirical PM3 and nonempirical RHF SCF MO LCAO with the S. Huzinaga MINI minimum basis set and GAMESS software. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index