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Spectral Shift of π-π* Transition for p-Nitroaniline Based on a New Expression of Nonequilibrium Solvation Energy (cited: 1)
Jian Li1, Hai-sheng Ren1, Jian-yi Ma2, Xiang-yuan Li*3
1.College of Chemistry, Sichuan University, Chengdu 610064, China;2.Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;3.College of Chemical Engineering, Sichuan University, Chengdu 610065, China
Abstract:
According to the nonequilibrium solvation theory studies, a constrained equilibrium prin-ciple is introduced and applied to the derivations of the nonequilibrium solvation energy, and a reasonable expression of the spectral shift of the electronic absorption spectra is de-duced. Furthermore, the lowest transition of p-nitroaniline (pNA) in water is investigated by time-dependent density functional theory method. In addition, the details of excited state properties of pNA are discussed. Using our novel expression of the spectral shift, the value of -0.99 eV is obtained for π-π* transition in water, which is in good agreement with the available experimental result of -0.98 eV.
Key words:  Nonequilibrium solvation theory, Spectral shift, Solvent reorganization energy, Constrained equilibrium
FundProject:
基于约束非平衡溶剂化理论的对硝基苯胺π-π*光谱移动 (cited: 1)
李健1, 任海生1, 马建毅2, 李象远*3
1.四川大学化学学院,成都630064;2.四川大学原子分子所,成都630065;3.四川大学化工学院,成都630065
摘要:
采用根据连续介质理论和热力学约束平衡态方法得到的非平衡态溶剂化理论,在单球孔穴点偶极模型近似下推导得出了吸收光谱移动的解析公式.用含时密度泛函方法,在B3LYP/cc-pVDZ水平下研 究了对硝基苯胺在水溶液中最低的π-π*跃迁的吸收光谱,利用新的溶剂化光谱移动公式,得到了与实验值-0.98 eV符合很好的光谱移动值-0.99 eV.
关键词:  非平衡溶剂化,光谱移动,溶剂重组能,约束平衡方法
DOI:10.1063/1674-0068/27/02/181-188
分类号: