Decay Dynamics of N, N-Dimethylthioacetamide in S3（ππ＊） State  

N，N-二甲基硫代乙酰胺S3（ππ＊）态的衰变动力学

作　　者：陈笑[1] 薛佳丹[1] 郑旭明[1,2,3] 

机构地区：[1]浙江理工大学化学系,杭州310018 [2]浙江理工大学先进纺织材料与制备技术教育部重点实验室,杭州310018 [3]浙江理工大学生态染整及纺织品加工教育部工程研究中心,杭州310018

出　　处：《Chinese Journal of Chemical Physics》2015年第1期27-34,I0001,共9页化学物理学报（英文）

基　　金：This work was supported by the National Natu- ral Science Foundation of China （No.21033002 and No.21202032） and the National Basic Research Pro- gram of China （No.2013CB834604）.

摘　　要：The decay dynamics of N, N-dimethylthioacetamide after excitation to the S3（ππ＊） state was studied by using the resonance Raman spectroscopy and complete active space self- consistent field method calculations. The UV-absorption and vibrational spectra were as- signed. The A-band resonance Raman spectra were obtained in acetonitrile, methanol and water with the laser excitation wavelengths in resonance with the first intense absorption band to probe the Franck-Condon region structural dynamics. The CASSCF calculations were carried out to determine the excitation energies and optimized structures of the lower- lying singlet states and conical intersection point. The A-band structural dynamics and the corresponding decay mechanism were obtained by the analysis of the resonance Raman in- tensity pattern and the CASSCF calculated structural parameters. The major decay channel of S3,FC （ππ＊）→S3（ππ＊）/S1 （nπ＊）→S1（nπ＊） is proposed.

关 键 词：N N-Dimethylthioacetamide Structural dynamics Decay dynamics Reso-nance Raman spectrum CASSCF calculation Conical intersection 

分 类 号：O[理学]