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...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．展开更多
he bond lengths and bond orders of four kinds of chemical bonds in crownethers(15) were calculated based on the model molecules using MNDO method.With the calculation results, some predictions to the EI mass spectral ...he bond lengths and bond orders of four kinds of chemical bonds in crownethers(15) were calculated based on the model molecules using MNDO method.With the calculation results, some predictions to the EI mass spectral fragmenta-tion behaviour of crown ethers are suggested. The EI mass spectra of studied crownethers are in satisfactory agreenient with the predictions.展开更多
文摘he bond lengths and bond orders of four kinds of chemical bonds in crownethers(15) were calculated based on the model molecules using MNDO method.With the calculation results, some predictions to the EI mass spectral fragmenta-tion behaviour of crown ethers are suggested. The EI mass spectra of studied crownethers are in satisfactory agreenient with the predictions.
