Spectroscopy and Spectral Analysis, Volume. 31, Issue 11, 2965(2011)
Laser-Induced Fluorescence of 1-Methylnaphthalene in a Supersonic Jet Expansion
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.
Get Citation
Copy Citation Text
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
Received: Dec. 15, 2010
Accepted: --
Published Online: Dec. 22, 2011
The Author Email: Lu-fei WANG (wanglufei714@163.com)