NDLI: Theoretical study on S$_{1}$($^{1}$B$_{3u}$) state electronic structure and absorption spectrum of pyrazine

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Theoretical study on S$_{1}$($^{1}$B$_{3u}$) state electronic structure and absorption spectrum of pyrazine

Content Provider	Springer Nature Link
Author	He, RongXing Zhu, ChaoYuan Chin, Chih Hao Lin, Sheng Hsien
Copyright Year	2008
Abstract	Making use of a set of quantum chemistry methods, the harmonic potential surfaces of the ground state (S$_{0}$($^{1}$ A $_{g}$)) and the first (S$_{1}$($^{1}$ B $_{3u}$)) 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 absorption spectrum of S$_{1}$($^{1}$ B $_{3u}$) state of pyrazine. The assignment of main vibronic transitions is made for S$_{1}$($^{1}$ B $_{3u}$) state. It is found that the spectral profile is mainly described by the Franck-Condon progression of totally symmetric mode ν$_{6a}$. For the five totally symmetric modes, the present calculations show that the frequency differences between the ground and the S$_{1}$($^{1}$ B $_{3u}$) state are small. Therefore the displaced harmonic oscillator approximation along with Franck-Condon transition is used to simulate S$_{1}$($^{1}$ B $_{3u}$) 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 ν$_{10a}$. The calculated S$_{1}$($^{1}$ B $_{3u}$) absorption spectrum is in reasonable agreement with the experimental spectra.
Starting Page	1166
Ending Page	1173
Page Count	8
File Format	PDF
ISSN	10069291
Journal	Science in China Series B: Chemistry
Volume Number	51
Issue Number	12
e-ISSN	18622771
Language	English
Publisher	SP Science in China Press
Publisher Date	2008-12-05
Publisher Place	Heidelberg
Access Restriction	Subscribed
Subject Keyword	pyrazine absorption spectrum quantum mechanical method electronic structure Chemistry/Food Science
Content Type	Text
Resource Type	Article
Subject	Chemistry

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