用密度泛函方法计算了复合物的基态结构、振动频率和电子跃迁能。
Density functional theory calculations were carried out to examine the structure and normal mode frequencies of the ground state of the complex and its electronic transition energies.
但它在那些情况下并不成为问题,因为一个电子永远不可能跃迁到任何一个负能态之中。
But it didn't matter under those conditions because an electron could then never jump into one of the states of negative energy.
最高占有轨道(HOMO)到最低空轨道(LUMO)的跃迁能很小,电子较易进行嵌入和脱出。
While the electron intercalates and deintercalates easily due to the smaller energy that orbit leaps from the HOMO orbit to the LUMO orbit.
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.
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