College of Physics and Electronics, Shandong Normal University, 250014 Jinan, Shandong, China.
J Phys Chem B. 2010 Aug 26;114(33):10814-20. doi: 10.1021/jp103791s.
One- and two-photon absorption properties of organic chromophores consisting of interacting dipolar branches have been studied using density functional response theory in combination with molecular dynamics simulation. Effects of dipole interaction on optical absorptions have been examined. The importance of solvent effects on optical properties of charge-transfer states is explored by means of polarizable continuum model. It is found that for the interacting dipolar molecule with flexible conformations in solutions, the structural fluctuations can result in new spectral features or significant broadening of one-photon absorption spectrum. Our study highlights again the usefulness of the combined quantum chemical and molecular dynamics approach for modeling two-photon absorption materials in solutions.
本文采用含时密度泛函理论结合分子动力学模拟的方法研究了由相互作用的偶极子支化形成的有机发色团的单光子和双光子吸收性质。考察了偶极子相互作用对光吸收的影响。通过极化连续模型研究了溶剂效应对电荷转移态光学性质的影响。结果表明，对于在溶液中具有柔性构象的相互作用偶极分子，结构波动会导致单光子吸收光谱出现新的谱带或显著展宽。我们的研究再次强调了量子化学和分子动力学相结合的方法在模拟溶液中双光子吸收材料方面的有效性。
Zotero 插件