反式聚乙炔的高激发态极化子

The excited polaron in trans-Polyacetylene

在Su-Schrieffer-Heeger(SSH)模型基础上,计入长程电子关联的影响,研究反式聚乙炔分子链中的高激发态极化子的稳态性质.与一般的低激发态极化子比较,高激发态极化子的晶格畸变更宽更深,能隙中的两个局域几乎重合,除了在1.35 eV附近的peirls吸收峰,高激发态极化子仅有一个约0.65 eV的低能吸收峰,而普通极化子有2个低能吸收峰,一个在0.175 eV附近,一个在0.85 eV附近.这些区别为区分两类极化子提供判据.

Adding an extended Hubbard term to the SSH model for trans-polyacetylene,we carried a self-consistent variation calculation on excited polaron.In comparison with a common polaron,the excited showed different natures： its Lattice distortion is wider and deeper;the two gap levels are nearly superposition;beside the peirls peak at 1.35 eV,the excited polaron has only one peak of low energy at 0.65 eV,the common one has two peaks of low energy at about 0.175 eV and 0.85 eV.These facts offered a criterion to distinguish an excited polaron from a common one.