• Spectroscopy and Spectral Analysis
  • Vol. 31, Issue 11, 2965 (2011)
WANG Lu-fei*, WU Qi-jun, and ZU Li-li
Author Affiliations
  • [in Chinese]
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    DOI: 10.3964/j.issn.1000-0593(2011)11-2965-04 Cite this Article
    WANG Lu-fei, WU Qi-jun, ZU Li-li. Laser-Induced Fluorescence of 1-Methylnaphthalene in a Supersonic Jet Expansion[J]. Spectroscopy and Spectral Analysis, 2011, 31(11): 2965 Copy Citation Text show less

    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.
    WANG Lu-fei, WU Qi-jun, ZU Li-li. Laser-Induced Fluorescence of 1-Methylnaphthalene in a Supersonic Jet Expansion[J]. Spectroscopy and Spectral Analysis, 2011, 31(11): 2965
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