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。
According to the cyclic voltammetric curves and absorption spectra band gap, we calculated their frontier molecular orbital, HOMO and LUMO energy level. 根据测得的循环伏安曲线并结合紫外光谱的带隙,计算出它们的前线轨道HOMO和LUMO能级。