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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A Theoretical Insight into the Photophysics of Acridine
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A Theoretical Insight into the Photophysics of Acridine

机译：对of啶光物理的理论认识

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摘要

The electronic absorption and emission spectra of acridine have been studied by means of a multiconfigurational second-order perturbatio method (CASSCF/CASPT2) and is multistate extension (MS-CASPT2). The low-lying valence singlet and triplet #pi# -> #pi#~* and n -> #pi#~* excited states have been computed. The location of the lowest Rydberg state (3s) has been also estimated. By optimizatio of the geometries of the ground and low-lying excited states and the calculatio of transition energies and properties, the obtained results lead to a complete analysis and assignment of the available experimental singlet-singlet and triplet-triplet absorption spectra and to the description of the basic features of the fluorescence and phosphorescence processes of acridine. The photophysics of acridine and its protonated form are analyzed and the effects of solvation are discussed. The present findings support the model of a state reversal on the lowest singlet excited state upon increasing the solvent polarity.
机译：by啶的电子吸收和发射光谱已通过多构型二阶扰动方法（CASSCF / CASPT2）进行了研究，并且是多态扩展（MS-CASPT2）。已计算出低价单线态和三线态＃pi＃->＃pi＃〜*和n->＃pi＃〜*激发态。最低的里德堡州（3s）的位置也已估算。通过优化基态和低激发态的几何形状以及计算跃迁能量和性质，获得的结果导致对可用的实验单重态和三重态三重态吸收光谱进行完整的分析和分配，并进行了描述cr啶的荧光和磷光过程的基本特征。分析了cr啶及其质子化形式的光物理性质，并讨论了溶剂化作用。本发现支持增加溶剂极性时最低单重态激发态的状态逆转模型。

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