Density Functional Theory (DFT) method calculations of the optimized structure, atomic charge distributions, vibrational frequencies, electronic spectra, natural bond orbital and thermodynamic functions for the four compounds were performed and compared with their corresponding experimental results.
运用密度泛函方法,研究了上述一系列四唑-5-硫酮-2,3-二取代物的优化几何构型、原子电荷分布、振动频率、电子光谱、自然键轨道分析及热力学性质,比较了不同取代基对物质性质的影响,并与相应的实验结果进行了对比;对部分化合物还计算了二阶非线性光学系数。
参考来源 - 含氮杂环配体、配合物和超分子化合物的合成、结构及量子化学理论研究·2,447,543篇论文数据，部分数据来源于NoteExpress
The geometry, electronic structures and electronic spectra of trans stilbene derivatives are systematically studied by PM3 and INDO/CI methods.
采用PM3和INDO/ CI理论方法，系统研究了对称取代反式二苯乙烯衍生物的结构和电子光谱。
Based on IR, elemental analyses, conductivity measurement and electronic spectra, the complex is proposed to have extended oxamidobridged structure.
基于红外光谱、元素分析、电导的测量和电子光谱，推定了配合物具有扩展草酰胺桥联结构。
On the basis of optimized geometries, the charge densities, spin density, bond orders and electronic spectra of above molecule and cation have been calculated.
以优化构型为基础计算其电荷密度、自旋密度、键序和电子光谱。
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