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(m odified neglect of diatom ic overlap)研究了C6 0 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 L U MO-能量级附近 .计算结果与对应的实验数值相当一致 The electron structure of the C6 0 atomic cluster has been studied by using a self-consistent numerical method MNDO (m odified neglect of diatom ic overlap) by classical molecular dynamics and quantum chemistry. Taking account of σ-orbitals and π-orbitals, an electron energy Level, symmetry, π-orbital inclusion rate, electron excitation energy, cohesive energy, ionization energy and electron affinity The molecular orbital ratios obtained show a clear separation between the σ-orbital and the π-orbital, most of the π-orbital Exists near the HOMO- and LU MO- energy levels and the calculated results are in good agreement with the corresponding experimental values