Quantum-chemical modeling of endohedral derivatives of buckminsterfullerenes Gd@C60(CHR)2 and Gd@C80(CHR)2

The structural energies of the endohedral derivatives of buckminsterfullerenes Gd@C 60 (CHR) 2 and Gd@C 80 (CHR) 2 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.

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Bibliographic Details
Published in:Theoretical and experimental chemistry 2010-11, Vol.46 (4), p.213-217
Main Authors: Dikusar, E. A., Zelenkovskii, V. M., Potkin, V. I., Yudzin, A. A.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
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Summary:The structural energies of the endohedral derivatives of buckminsterfullerenes Gd@C 60 (CHR) 2 and Gd@C 80 (CHR) 2 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.
ISSN:0040-5760
1573-935X
DOI:10.1007/s11237-010-9142-1