论文部分内容阅读
The frontier orbitals HOMO and LUMO of the fullerene C_(60) hasbeen given in a system of 60 motion-coordinates, of which each origin is ateach C atom of fullerene C_(60) and each z-axis is in the directionperpendicular to C_(60)’S spherical surface. In this motion-coordinate systemthe HOMO and LUMO of fullerene C_(60) 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 C_(60).
The frontier orbitals HOMO and LUMO of the fullerene C_ (60) hasbeen given in a system of 60 motion-coordinates, of which each origin is ateach C atom of fullerene C_ (60) and each z-axis is in the direction perpendicular to C_ (60) 60) ’S spherical surface. In this motion-coordinate system the HOMO and LUMO of fullerene C_ (60) displayed characteristics of spherical n-molecular orbitals π_n. The Fenske-Hall quantum-chemical method used in the calculation of the electronic structure of the fullerene C_ (60).