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。
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。
The rapid development of modern electronic products require power sources with higher energy density, but the state-of-the-art battery technologies cannot meet the requirement.
现代通讯、电子设备的飞速发展对电源提出了更高比能量的要求，现有的电池技术尚无法满足这样的要求。
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