SEMI-EMPIRICAL CALCULATION FOR ELECTRONIC STRUCTURE OF C60 CLUSTER BY MOLECULAR DYNAMICS AND MNDO APPROACH  

C60原子团簇电子结构的半经验研究——分子动力学与MNDO近似

作　　者：金英进[1] 姜恩永[1] 任世伟[1] 吴诚进[2] 金光日[2] 

机构地区：[1]天津大学理学院, [2]金日成综合大学物理系,

出　　处：《Transactions of Tianjin University》2001年第3期162-164,共3页天津大学学报（英文版）

基　　金：国家自然科学基金，天津市21世纪青年科学基金

摘　　要：The electronic structure for C 60 was semi empirically investigated by using MD (molecular dynamics) and MNDO (modified neglect of diatomic overlap) approach of quantum chemistry.Especially,taking both σ and π orbitals into account,one electron energy levels,those symmetries and π orbital occupancies as well as electron excitation energies for different select rules,cohesive energy,ionization energies and electronic affinity forces were calculated.The obtained molecular orbital ratio shows a wide separation of σ and π types,and near HOMO and LUMO levels there are π orbitals mainly.The calculated semi empirical calculation results are in good agreement with experimental and ab initio calculation data.用经典分子动力学以及量子化学的一种自洽求解数值方法MNDO(modified neglect of diatomic overlap)研究了C60原子团簇电子结构.同时考虑σ-轨道和π-轨道，计算了一个电子能量级、对称性、π-轨道包含率、电子激发能量、凝聚能量、离子化能量以及电子亲和力．得到的分子轨道比率显示了σ-轨道和π-轨道之间的明显分离，π-轨道大部分存在于HOMO- 和LUMO-能量级附近．计算结果与对应的实验数值相当一致．

关 键 词：C60    cluster molecular dynamics MNDO approach molecular orbit electronic structure 

分 类 号：O641.1[理学—物理化学]