硼团簇B-$_{6}$和B-$_{6}^{+}$的光吸收：第一性原理组态相互作用方法
Optical absorption in boron clusters B$_{6}$ and B$_{6}^{+}$ : A first principles configuration interaction approach
摘要：
用第一性原理关联电子方法计算了中性硼原子簇B $_{6}$和阳离子B $_{6}^{+}$的线性光学吸收光谱。在耦合簇单双（CCSD）理论水平上优化了这些簇的几个低位异构体的几何构型。利用这些优化的基态几何构型，采用单组态相互作用（SCI）方法计算了不同异构体的激发态。分析了各种激发态的体波函数，发现所涉及的光激发的性质是集体的等离子体激元类型。
英文摘要：
The linear optical absorption spectra in neutral boron cluster B$_{6}$ and cationic B$_{6}^{+}$ are calculated using a first principles correlated electron approach. The geometries of several low-lying isomers of these clusters were optimized at the coupled-cluster singles doubles (CCSD) level of theory. With these optimized ground-state geometries, excited states of different isomers were computed using the singles configuration-interaction (SCI) approach. The many body wavefunctions of various excited states have been analysed and the nature of optical excitation involved are found to be of collective, plasmonic type.
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