Jacquemin Denis, Preat Julien, Charlot Magali, Wathelet Valérie, André Jean-Marie, Perpète Eric A
Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000, Belgium.
J Chem Phys. 2004 Jul 22;121(4):1736-43. doi: 10.1063/1.1764497.
We have investigated with computational chemistry techniques the visible spectra of substituted anthraquinones. A wide panel of theoretical methods has been used, with various basis sets and density functional theory (DFT) functionals, in order to assess a level of theory that would lead to converged excitation energies. It turns out that the hybrid Becke-Lee-Yang-Parr and Perdew-Burke-Erzenrhof functionals with the 6-31G (d,p) atomic basis set provide reliable lambda(max) when the solvent effects are included in the model. Combining the results of both DFT schemes allows the prediction of lambda(max) with a standard deviation limited to 13 nm.
我们利用计算化学技术研究了取代蒽醌的可见光谱。为了评估能得出收敛激发能的理论水平，使用了一系列广泛的理论方法，包括各种基组和密度泛函理论（DFT）泛函。结果表明，当模型中包含溶剂效应时，采用6 - 31G(d,p)原子基组的杂化Becke-Lee-Yang-Parr和Perdew-Burke-Erzenrhof泛函能提供可靠的最大吸收波长（λ(max)）。结合两种DFT方案的结果，可将λ(max)的预测标准偏差限制在13 nm以内。
