The concept of electronic density of states in Solid state Physics has been extended to study of electronic structure of molecular crystal.

本文把固体物理学中的电子态密度概念推广到分子晶体的电子结构研究。

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It's electronic structure, including spectrum of the ground state valence levels, density of states, and the charge transfer between adsorbate and substrate, is obtained.

得到了它的电子结构，包括分子丛轨道能量本征值谱、态密度、电荷转移等等结果。

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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.

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。

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