作　　者： ; ; ; ; ;

机构地区： 天津大学理学院

出　　处： 《Transactions of Tianjin University》 2001年第3期162-164,共3页

摘　　要： 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． 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.

关 键 词： 原子团簇 分子动力学 近似 分子轨道 电子结构

领　　域： [理学] [理学]