聚并苯基态的光学表征
Optical characterization of ground states of polyacene
摘要：
我们调查的基态性质的聚并苯的扩展Peierls-Hubbard哈密顿量，特别强调其结构的不稳定性的两种类型：双键在一个“顺式”模式和那些在一个“反式”模式。通过计算Hartree-Fock方案内和外的偏振电导率谱，我们发现了“顺式”和“反式”构型之间的鲜明对比。这两个Peierls畸变态在能量上几乎是简并的，但在光学上却截然不同。
英文摘要：
We investigate the ground-state properties of polyacene in terms of an extended Peierls-Hubbard Hamiltonian with particular emphasis on its structural instability of two types: double bonds in a "cis" pattern and those in a "trans" pattern. Calculating the polarized optical conductivity spectra within and beyond the Hartree-Fock scheme, we reveal a striking contrast between the "cis" and "trans" configurations. The two Peierls-distorted states are almost degenerate in their energetics but quite distinct in their optics.
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