原子与分子物理学报, 2008, 25 (2): 433, 网络出版: 2008-08-17
4氢-吡喃-4-硫酮1(n-π*),1Ag-(π→π*)和1Bu+(π→π*)等的激发态特征
1(n→π*), 1Ag-(π→π*) and 1Bu+(π→π*) excited state properties of 4H-pyran-4-thione
量子化学 激发态特征 密度跃迁 电荷密度差 密度泛函理论 quantum chemistry excited state properties transition density (TD) charge difference densities (CDD) density functional theory (DFT)
摘要
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.
Abstract
The excited state properties of PT were theoretically studied with quantum chemical methods as well as 2D site and 3D cube representations. The theoretical results reveal that the 1(n→π*) and 1Ag-(π→π*) excited states are intramolecular charge transfer (ICT) excited states, while the 1Bu+(π→π*) excited state is the delocalized excited state. The orientation and strengths of the transition dipole moments of them are interpreted with 3D transition density (TD), and the excited state characters of the ICT or localized excitation are investigated with the 3D charge difference densities (CDD). The electron-hole coherence, delocalization and exciton sizes are studied with 2D site representation.作者简介：马凤才.E-mail: fcma@lnu.edu.cn.通讯作者
孙东杰, 李源作, 李永庆, 马凤才. 4氢-吡喃-4-硫酮1(n-π*),1Ag-(π→π*)和1Bu+(π→π*)等的激发态特征[J]. 原子与分子物理学报, 2008, 25(2): 433. 孙东杰, 李源作, 李永庆, 马凤才. 1(n→π*), 1Ag-(π→π*) and 1Bu+(π→π*) excited state properties of 4H-pyran-4-thione[J]. Journal of Atomic and Molecular Physics, 2008, 25(2): 433.
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