Weidlich Anna M, Dreuw Andreas
Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Heidelberg, Germany.
J Comput Chem. 2025 Sep 5;46(23):e70211. doi: 10.1002/jcc.70211.
For existing and potential applications of acenes and acene derivatives, properties of their excited states play a central role. In describing these, the molecular orbital picture can reach its limits, and consideration within the quasi-particle picture can enable further insight. In this work, exciton size ( ), hole and electron size ( and ) and correlation coefficient ( ) of excited states of acenes and acene cations are investigated using TD-DFT at the TDA/CAM-B3LYP/6-311G* level, with a focus on their development with increasing acene length. Furthermore, employing a previously established approach, it is shown that the electronic structure of the B and B states of neutral and cationic anthracene can be understood as molecular plasmons.
对于并苯及其衍生物的现有和潜在应用，其激发态性质起着核心作用。在描述这些性质时，分子轨道图像可能会达到其局限性，而在准粒子图像内进行考虑能够带来进一步的深入理解。在这项工作中，使用TD-DFT在TDA/CAM-B3LYP/6-311G*水平上研究了并苯和并苯阳离子激发态的激子尺寸（ ）、空穴和电子尺寸（ 和 ）以及相关系数（ ），重点关注它们随着并苯长度增加的变化情况。此外，采用先前建立的方法表明，中性和阳离子蒽的B态和B'态的电子结构可以理解为分子等离子体。
