CAJ | 학술논문

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．
용경전분자동역학이급양자화학적일충자흡구해수치방법MNDO(modified neglect of diatomic overlap)연구료C60원자단족전자결구.동시고필σ-궤도화π-궤도，계산료일개전자능량급、대칭성、π-궤도포함솔、전자격발능량、응취능량、리자화능량이급전자친화력．득도적분자궤도비솔현시료σ-궤도화π-궤도지간적명현분리，π-궤도대부분존재우HOMO- 화LUMO-능량급부근．계산결과여대응적실험수치상당일치．
The electronic structure for C60 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.