The binding energies, ionization potential, electron affinity, the highest occupied molecular orbital energy level, lowest unoccupied molecular orbital energy level, and the energy gaps of them have been calculated. 计算了稳定结构的平均结合能、电离势、电子亲和势、最高占据轨道能级和最低空轨道能级及二者间的能隙。
The populations of the Mulliken charge, the highest occupied molecular orbital ( HOMO ) energy, and the lowest unoccupied molecular orbital ( LUMO ) energy were showed that the active centers were mainly focused around oxygen, nitrogen atoms, and the heterocyclic. Mulliken电荷、最高占据轨道(HOMO)能量和最低空轨道(LUMO)能量分布显示活性中心主要集中在氧原子、氮原子和杂环周围。
The gap between the energy of the highest occupied molecular orbital and the lowest unoccupied molecular orbital can be used as an indicator of the potential photoinduced toxicity of anthraquinones to Daphnia magna. 化合物最低未占据分子轨道能和最高占据分子轨道(HOMO)能之间的能级差,可用于初步判断蒽醌类化合物对大型溞的潜在光致毒性。
It is found that the energy gap between HOMO ( Highest Occupied Molecular Orbital(HOMO) ) and LUMO ( Lowest Unoccupied Molecular Orbital ) becomes narrower with the increase of the electric filed. 随着电场的增加,最高占据分子轨道(HOMO)和最低未占据分子轨道轨道之间的能隙变窄。
All five highest occupied molecular orbital ( HOMO ) orbital have pi-orbital character with the exception of HOMO-1, which has mainly contribution of Pz orbital of Se atom and has non-bond orbital character. 结果显示,HOMO-1轨道的主要来自于Se原子Pz电子的贡献,具有非键轨道特征,而化合物的其它4个最高占有轨道都具有π轨道特征。