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理论上4氢-吡喃-4-硫酮的激发态特征用量子化学方法以及二维实空间分析法和三维立体实空间分析法加以研究.理论上的结果揭示1(n→π*)和1Ag-(π→π*)激发态是分子内电荷转移(ICT)激发态,而1Bu+(π→π*)激发态是离域激发态.它们的跃迁偶极矩的强度和方向用三维密度跃迁(TD)加以解释,用三维电荷密度差(CDD)观察分子间电荷转移(ICT)的激发态特征或局部激发态特征.用二维实空间分析法研究电子-空穴相关性,离域化和激子的尺寸.
Theoretically, the excited state of 4-H-pyran-4-thione is characterized by quantum chemistry method, two-dimensional real-space analysis and three-dimensional real-space analysis.Theoretical results reveal that 1 (n → π *) and 1Ag- (π → π *) excited state is an intramolecular charge transfer (ICT) excited state, and 1Bu + (π → π *) excited states are delocalized excited states.The intensity and direction of their transition dipole moments are expressed in terms of three-dimensional density (TD) to explain the characteristics of excited state or local excited state of intermolecular charge transfer (ICT) by using three-dimensional charge density difference (CDD) .Through two-dimensional real space analysis, the electron-hole correlation, The size of the excitons and excitons.