激发
原子物理学
光子
密度泛函理论
化学
激发态
电荷(物理)
含时密度泛函理论
双光子吸收
微扰理论(量子力学)
电子转移
吸收(声学)
分子物理学
物理
计算化学
光化学
量子力学
激光器
光学
作者
Wenming Qiao,Huaming Yu,Xiangtao Chen,Xijiao Mu,Jingang Wang
标识
DOI:10.1016/j.saa.2020.118264
摘要
In this work, the monomers and dimers of the Mobius ring were studied using density functional theory (DFT), symmetric matching perturbation theory (SAPT) and various excited state wave function analysis methods. The one-photon and two-photon absorption and their charge transfer excitation characteristics of the Mobius ring were qualitatively and quantitatively analyzed. The exchange-related induced super-exchange charge transfer, charge sequence transfer and local excitation-enhanced charge transfer were analyzed and discussed. The relationship between the super-exchange action and the transition distance and the degree of electron hole density separation is obtained. A mechanism to enhance charge transfer excitation was discovered during the two-photon transition.
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