excitedstate相关论文
Evaluating First-Order Molecular Properties of Delocalized Ionic or Excited States in Molecular Aggr
In the past few years,the renormalized excitonic model (REM) approach was developed as an efficient low-scaling ab initi......
Influences of π-π Stacking on Excited State Properties and Electronic Spectra of Co-aggregate Includ
The attractive features of aggregates are their new functionalities that have special properties and excellent photo-ele......
It has been known for decades that nsnp excited states of group 2,12,13 atoms can activate C-H bonds or H-H bond.1-2 In ......
Towards Design of Room-temperature Phosphorescent Organic Molecules By Enhancing Intersystem Crossin
Room-temperature phosphorescent(RTP)materials have attracted an increasing number of scientific explorations because of ......
Slow electron velocity-map imaging study on the electronic states of small sulfur-containing molecul
Sulfur-containing molecules and radicals play key roles in the atmospheric environment and human health....
Compared with monometal complexes,mix-metalclusters based on d10 coinage metalions often display excellent phosphoresce ......
采用密度泛函B3LYP方法,在6-311 g(d,p)基组水平上优化了不同外电场下2-巯基-5-甲基-1,3,4-噻二唑(MMTD)分子的基态稳定构型、电......
采用密度泛函B3LYP方法在6-311 G基组下优化基态CF4分子,计算出CF4分子键长、偶极距、Mulliken电荷布居分布、分子前线轨道能量和......
通过对卟啉酞菁二元分子TTPP-O-Pc和TTPP-O(CH_2)_5-O-Pc的发射光谱和激发光谱的系统研究,证实了(tetratolylphenyl porphyrin)TTP......
Nonperturbative generation of above-threshold harmonics from pre-excited argon atoms in intense mid-
We experimentally investigate the generation of above-threshold harmonics completely from argon atoms on an excited stat......
采用线性组合算符和幺正变换相结合的方法研究了Rashba效应对抛物量子线中强耦合束缚极化子激发态性质的影响, 计算了束缚极化子的......
以Gd原子999 cm-1亚稳态为初始能级,用共振多光子电离(RMPI)方法研究了Gd原子在34463～35628 cm-1范围内的高激发态。实验共测得19个......
Combined femtosecond time-resolved fluorescence and transient absorption study of excited state dyna
Nucleobases,the building blocks and also the chromophores of the genetic materials,have been extensively studied bot......
We employed spectroscopic techniques and quantum chemistry calculations to investigate the photophysical properties ......
用CIS/6-31+G(D，P)方法研究了2-甲基环戊酮离子激发态的解离过程，旨在 通过研究，寻求2-甲基环戊酮离子的解离通道和解离产物。本文研......
以Gd原子999cm~(-1)亚稳态为初始能级,用共振多光子电离(RMPI)方法研究了Gd原子在34463～35628cm~(-1)范围内的高激发态。实验共测得......
报道了有机材料ＺｎＴＢＰ／ＣＡ／ＰｈＲ对激光的反饱和吸收特性。理论分析从该材料特有的五能级结构出发，指出三重态的第一激发态在反馈和吸收过程的重要作......
This project aims to attack the frontiers of electronic structure calculations on the excited states of large molecules ......
