原子与分子物理学报2008，Vol.25Issue(2)：433-438,6.
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
摘要
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.关键词
量子化学/激发态特征/密度跃迁/电荷密度差/密度泛函理论Key words
quantum chemistry/excited state properties/transition density (TD)/charge difference densities (CDD)/density functional theory (DFT)分类
化学化工引用本文复制引用
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):433-438,6.基金项目
国家自然科学基金委员会(10374040) （10374040）
