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Computational investigation on the large energy gap between the triplet excited-states in acenes

机译：并烷中三重态激发态之间的巨大能隙的计算研究

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The large energy gap between the two triplet excited-states in acenes has a huge impact on their optical and electronic properties. Accurate calculation and full use of this gap have always been a major challenge in the field of organic semiconductor materials. In the present study, we focus on the precise description of the large gap between the T1 and T2 states, and taking a series of acenes (benzene, naphthalene, anthracene, tetracene, and pentacene) as examples, investigate their excited state behavior to verify the energy gap structure. The results show that the symmetry of the transition molecular orbital and the excited state properties have a great influence on the transition energy, and may be the main cause of the large energy gap.
机译：并烷中两个三重激发态之间的巨大能隙对它们的光学和电子性能产生巨大影响。准确计算和充分利用这一差距一直是有机半导体材料领域的主要挑战。在本研究中，我们专注于对T 1 和T 2 之间的较大间隙的精确描述并以一系列并苯（苯，萘，蒽，并四苯和并五苯）为例，研究它们的激发态行为以验证能隙结构。结果表明，过渡分子轨道的对称性和激发态性质对跃迁能有很大的影响，可能是导致能隙较大的主要原因。

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