THE FRONTIER ORBITALS OF BUCKMINSTERFULLERENE C_(60)  

作　　者：Ji Min YAN Xue Qi YI Institute of Chemistry. Academia Sinica, Beijing 100080 Graduate School Academia Sinica, Beijing 100039 

出　　处：《Chinese Chemical Letters》1992年第6期445-448,共4页中国化学快报（英文版）

摘　　要：The frontier orbitals HOMO and LUMO of the fullerene C_(60) has been given in a system of 60 motion-coordinates, of which each origin is at each C atom of fullerene C_(60) and each z-axis is in the direction perpendicular to C_(60)'S spherical surface. In this motion-coordinate system the HOMO and LUMO of fullerene C_(60) obviously display characteristics of spherical n-molecular orbitals π_n. The Fenske-Hall quantum-chemical method is used in calculation for the electronic structure of the fullerene C_(60).The frontier orbitals HOMO and LUMO of the fullerene C_(60) has been given in a system of 60 motion-coordinates, of which each origin is at each C atom of fullerene C_(60) and each z-axis is in the direction perpendicular to C_(60)'S spherical surface. In this motion-coordinate system the HOMO and LUMO of fullerene C_(60) obviously display characteristics of spherical n-molecular orbitals π_n. The Fenske-Hall quantum-chemical method is used in calculation for the electronic structure of the fullerene C_(60).

关 键 词：THE FRONTIER ORBITALS OF BUCKMINSTERFULLERENE C HOMO PT 

分 类 号：O6[理学—化学]