首页> 外文期刊>Journal of chemical theory and computation: JCTC >Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green's Functions Theory
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Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green's Functions Theory

机译:多体格林函数理论的二氰基ovyl取代的寡噻吩的激发态

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Excited states of dicyanovinyl-substituted oligothiophenes are studied using many-body Green's functions theory within the GW approximation and the Bethe-Salpeter equation. By varying the number of oligomer repeat units, we investigate the effects of resonant-antiresonant transition coupling, dynamical screening, and molecular conformations on calculated excitations. We find that the full dynamically screened Bethe-Salpeter equation yields absorption and emission energies in good agreement with experimental data. The effect of resonant-antiresonant coupling on the first singlet π → π* excitation monotonically decreases with increasing size of the molecule, while dynamical screening effects uniformly lower the excitation energies.
机译:使用多体格林函数理论在GW近似和Bethe-Salpeter方程中研究了双氰基乙烯基取代的低聚噻吩的激发态。通过改变低聚物重复单元的数量,我们研究了共振-反共振跃迁耦合,动态筛选和分子构象对计算激发的影响。我们发现,完全动态筛选的Bethe-Salpeter方程产生的吸收和发射能量与实验数据吻合良好。共振反共振耦合对第一单重态π→π*激发的影响随着分子尺寸的增加而单调降低,而动态屏蔽效应则均匀地降低了激发能。

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