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Theoretical study on S_1(~1B_(3u)) state electronic structure and absorption spectrum of pyrazine

Science china chemistry 2008年第12期51卷 1166-1173页

作者： he rongxing1, zhu chaoyuan 2. chin chih-hao3 & lin sheng-hsien2.3 1 college of chemistry and chemical engineering,{2., chongqing 400715, china 2.Department of Applied chemistry, Institute of Molecular Science and Center for Interdisciplinary Molecular Science, National Chiao-Tung univer.ity, Hsinchu 300, china 3 Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 106, china 1. college of chemistry and {2. engineering Southwest University Chongqing 400715 China 2. Department of Applied chemistry Institute of Molecular Science and Center for Interdisciplinary Molecular Science National Chiao-Tung University Hsinchu 300 China 3. Institute of Atomic and Molecular Sciences Academia Sinica Taipei 106 China

Making use of a set of quantum chemistry methods, the harmonic potential surfaces of the ground state (S0(1Ag)) and the first (S1(1B3u)) excited state of pyrazine are investigated, and the electronic structures of the two states are characterized. In the present study, the conventional quantum mechanical method, taking account of the Born-Oppenheimer adiabatic approximation, is adopted to simulate the absorp-tion spectrum of S1(1B3u) state of pyrazine. The assignment of main vibronic transitions is made for S1(1B3u) state. It is found that the spectral profile is mainly described by the Franck-Condon progression of totally symmetric mode ν6a. For the five totally symmetric modes, the present calculations show that the frequency differences between the ground and the S1(1B3u) state are small. Therefore the displaced harmonic oscillator approximation along with Franck-Condon transition is used to simulate S1(1B3u) absorption spectra. The distortion effect due to the so-called quadratic coupling is demonstrated to be unimportant for the absorption spectrum, except the coupling mode ν10a. The calculated S1(1B3u) ab-sorption spectrum is in reasonable agreement with the experimental spectra.

关键词： pyrazine absorption spectrum quantum mechanical method electronic structure

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