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.

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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.

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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.

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