光谱学与光谱分析 |
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Laser-Induced Fluorescence of 1-Methylnaphthalene in a Supersonic Jet Expansion |
WANG Lu-fei, WU Qi-jun, ZU Li-li* |
Department of Chemistry, Beijing Normal University, Beijing 100875, China |
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Abstract Laser-induced fluorescence excitation spectrum of S0→S1 transition of 1-methylnaphthalene was obtained in supersonic jet condition. Theoretical calculations were conducted to study the geometry and energy of 1-methylnaphthalene at the ground and first excited state. Geometry optimization for the ground state was performed by DFT/B3LYP methods using 6-311++G(d,p) basis set. CIS/6-311++G(d,p) method was used to study the excited state. The excitation spectrum of 1-methylnaphthalene was assigned with the help of calculated vibrational frequencies and vertical excitation energies predicted by TDDFT method. It was found that the oscillator strength of the S0→S1 transition was enhanced by substituting a hydrogen atom of naphthalene with the methyl group although the Herzberg-Teller vibronic coupling effect still existed.
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Received: 2010-12-15
Accepted: 2011-04-20
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Corresponding Authors:
ZU Li-li
E-mail: zull@bnu.edu.cn
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