Citation: Ji Min YAN, Xue Qi YI. THE FRONTIER ORBITALS OF BUCKMINSTERFULLERENE C₆₀[J]. Chinese Chemical Letters, ;1992, 3(6): 445-448. shu

THE FRONTIER ORBITALS OF BUCKMINSTERFULLERENE C₆₀

Ji Min YAN ^a ,
Xue Qi YI ^b

a Institute of Chemistry Academia Sinica Beijing 100080;
b Graduate School Academia Sinica Beijing 100039

Received Date: 30 January 1992

Fund Project: This work is partly supported by The National Natural Science Foundation of China. The authors are very grateful to Professor R. F. Fenske for supplying the program.

The frontier orbitals HOMO and LUMO of the fullerene C₆₀ hasbeen given in a system of 60 motion-coordinates, of which each origin is ateach C atom of fullerene C₆₀ and each z-axis is in the directionperpendicular to C₆₀'S spherical surface.In this motion-coordinate systemthe HOMO and LUMO of fullerene C₆₀ obviously display characteristics ofspherical n-molecular orbitals π_n.The Fenske-Hall quantum-chemical methodis used in calculation for the electronic structure of the fullerene C₆₀
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