物理化学学报Issue(12)：2216-2223,8.DOI:10.3866/PKU.WHXB201410221
4-硝基咪唑A-带激发态结构动力学
Excited State Structural Dynamics of A-Band of 4-Nitroimidazole
摘要
Abstract
The A-band structural dynamics of 4-nitroimidazole (4NI) were studied using resonance Raman spectroscopy and quantum mechanical calculations, and the vibrational spectra, UV absorption spectra, fluorescence spectra, and A-band resonance Raman spectra were assigned. The resonance Raman spectra of 4-nitroimidazole were obtained in methanol with excitation wavelengths in resonance with the first intense absorption band, to probe the short-time structural dynamics. The optimized geometric structures and the excitation energies of the singlet excited states S1(nOπ*) and S2(ππ*), and the conical intersection point S1(nOπ*)/S2(ππ*), were computed at the complete active space self-consistent field (CASSCF)/6-31G(d) theory level. The intensity patterns of the A-band resonance Raman spectra were analyzed, and the results, together with those of the CASSCF calculations, revealed that the major decay channel initiated from the S2(ππ*) state was S2, FC→S2, min(ππ*)→S0 radiation.关键词
4-硝基咪唑/结构动力学/共振拉曼光谱/CASSCF计算/振动光谱/电子光谱Key words
4-Nitroimidazole/Structural dynamics/Resonance Raman spectrum/CASSCF calculation/Vibrational spectrum/Electronic spectrum分类
化学化工引用本文复制引用
李丹,薛佳丹,郑旭明..4-硝基咪唑A-带激发态结构动力学[J].物理化学学报,2014,(12):2216-2223,8.基金项目
The project was supported by the National Natural Science Foundation of China (21033002,21202032) and National Key Basic Research Program of China (973)(2013CB834604).国家自然科学基金(21033002,21202032)和国家重点基础研究发展规划项目(973)(2013CB834604)资助 （21033002,21202032）
