含时密度泛函方法研究B $_{13}$团簇的光吸收
Optical Absorption in B$_{13}$ Cluster: A Time-Dependent Density Functional Approach
摘要：
用含时自旋极化密度泛函方法计算了平面硼原子簇B $_{13}$的三种同分异构体的线性光学吸收光谱。在B3 LYP/6-311+G* 水平上优化了这些团簇的几何构型。尽管同分异构体几乎是简并的，但计算的光谱却有很大的不同，这表明了很强的结构-性质关系。因此，这些计算的光谱可以用于光吸收实验，以区分不同的异构体的集群。
英文摘要：
The linear optical absorption spectra of three isomers of planar boron cluster B$_{13}$ are calculated using time-dependent spin-polarized density functional approach. The geometries of these cluster are optimized at the B3LYP/6-311+G* level of theory. Even though the isomers are almost degenerate, the calculated spectra are quite different, indicating a strong structure-property relationship. Therefore, these computed spectra can be used in the photo-absorption experiments to distinguish between different isomers of a cluster.
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