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Vibrationally Resolved Electronic Spectra of 7,8-Benzoquinoline: Franck-condon Simulation Including Herzberg-Teller and Duschinsky Effects

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Chinese Journal of Structural Chemistry 2019年第10期38卷 1707-1717,1611页

作者：渠美娇何荣幸 College of Chemistry and Chemical Engineering Southwest University Key Laboratory of Luminescence and Real-time Analytical Chemistry(Southwest University) Ministry of Education

In harmonic approximation,the vibrationally resolved S1?S0 electronic absorption and emission spectra of 7,8-benzoquinoline were simulated using the Franck-condon approximation including the Herzberg-Teller and Duschinsky effects,and the results reproduced the experimental spectra very *** calculations show that the Herzberg-Teller effect and the Duschinsky mixing play key role in simulating correctly the weak or forbidden transition like the S1?S0 bands of 7,8-benzoquinoline,especially the *** on the present theoretical results,we tentatively assigned a few bands which were not unambiguously marked in the experimental *** the vibrationally resolved electronic spectra of 7,8-benzoquinoline with that of phenanthrene simulated in the previous study,the increased vibronic activity of 7,8-benzoquinoline is due to the symmetry break,which is caused by the introduction of N-heteroatom into the aromatic ring of phenanthrene.

关键词： 7,8-benzoquinoline frank-condon Herzberg-Teller Duschinsky spectrum

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Differential cross sections and oscillator strengths in electron energy loss spectrum of b^1П_u electronic state of N_2

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Science China Mathematics 1995年第3期38卷 368-375页

作者：徐克尊钟志萍武淑兰凤任飞 S.Ohtani T.Takayanagi A.Kimota Department of Modern Physics University of Science and Technology of China Hefei 230027 China Institute for Laser Science University of Electro-Communication Tokyo 182 Japan

The energy loss spectrum of the molecular nitrogen in the energy region 12 -14 eV has been measured at 300 eV impact energy and in the range of scattering angles of 2.75℃- 10.25℃. The differential cross sections and generalized oscillator strengths have been determined for individual vibronic excitation band (v’ = 1 - 4) of b1Пu from the ground state of N2 and the absolute optical oscillator strengths have also been obtained by taking the limit of K→ 0. Results have been compared with experimental data and theoretical calculations previously published.

关键词： optical oscillator strength differential cross sections generalized oscillator strength frank-condon factor.

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