在PM3/CIS水平上计算了它们的电子光谱，得到了由基态到各激发态的垂直跃迁能和相应的振子强度。
At PM3/CIS level, the vertical excitation spectra were calculated and the vertical excitation energies and corresponding oscillator strength from the ground states to the excited states are obtained.
在含时密度泛函方法水平上，我们以分子的基态、激发态优化几何为基础分别研究了它们的吸收和磷光性质。
At the TD-DFT level, absorptions and phosphorescence properties of the studied molecules were calculated on the basis of the optimized ground - and excited-state geometries, respectively.
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