Decay Dynamics of N,N-Dimethylthioacetamide in S3(ππ*) State (cited: 1)
- Received Date: 2014-09-11
- N,N-Dimethylthioacetamide, Structural dynamics, Decay dynamics, Resonance Raman spectrum, CASSCF calculation, Conical intersection
Abstract: 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 selfconsistent field method calculations. The UV-absorption and vibrational spectra were assigned. 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 lowerlying 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 intensity pattern and the CASSCF calculated structural parameters. The major decay channel of 3,FC(ππ*)→S3(ππ*)/S1(nπ*)→1(nπ*) is proposed.
|Citation:||Xiao Chen, Jia-dan Xue, Xu-ming Zheng. Decay Dynamics of N,N-Dimethylthioacetamide in S3(ππ*) State (cited: 1)[J]. Chinese Journal of Chemical Physics , 2015, 28(1): 27-34. doi: 10.1063/1674-0068/28/cjcp1409152|