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Vibrational Spectra and Quantum Calculations of Ethylbenzene
Jian Wang,Xue-jun Qiu,Yan-mei Wang,Song Zhang*,Bing Zhang
Author NameAffiliationE-mail
Jian Wang State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, ChinaGraduate School of the Chinese Academy of Sciences, Beijing 100039, China  
Xue-jun Qiu State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, ChinaGraduate School of the Chinese Academy of Sciences, Beijing 100039, China  
Yan-mei Wang State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, ChinaGraduate School of the Chinese Academy of Sciences, Beijing 100039, China  
Song Zhang* State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, ChinaGraduate School of the Chinese Academy of Sciences, Beijing 100039, China zhangsong@wipm.ac.cn 
Bing Zhang State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, ChinaGraduate School of the Chinese Academy of Sciences, Beijing 100039, China  
Abstract:
Normal vibrations of ethylbenzene in the first excited state have been studied using resonant two-photon ionization spectroscopy. The band origin of ethylbenzene of S1←S0 transition appeared at 37586 cm-1. A vibrational spectrum of 2000 cm-1 above the band origin in the first excited state has been obtained. Several chain torsions and normal vibrations are obtained in the spectrum. The energies of the first excited state are calculated by the time-dependent density function theory and configuration interaction singles (CIS) methods with various basis sets. The optimized structures and vibrational frequencies of the S0 and S1 states are calculated using Hartree-Fock and CIS methods with 6-311++G(2d,2p) basis set. The calculated geometric structures in the S0 and S1 states are gauche conformations that the symmetric plane of ethyl group is perpendicular to the ring plane. All the observed spectral bands have been successfully assigned with the help of our calculations.
Key words:  Vibrational spectrum, Quantum calculation, Ethylbenzene
FundProject:
乙基苯的振动光谱和量化计算
王健,邱学军,王艳梅,张嵩*,张冰
摘要:
用单色双光子共振电离方法研究了乙基苯的第一激发态的振动光谱. 从基态跃迁到第一激发态的带源位置出现在37586 cm-1处.获得的第一激发态振动光谱超过了2000 cm-1,并观察到了几个乙基取代基的扭转振动和与苯相似的正则振动. 同时,用含时密度泛函理论和单组态相互作用(CIS)方法计算了第一激发态的跃迁能量,用Hartree-Fock和CIS方法优化了基态和第一激发态分子结构,预测了振动频率. 基态和激发态结构的优化结果均显示为顺式结构,即乙基取代基的对称面垂直了苯基平面.
关键词:  振动光谱,量子计算,乙基苯
DOI:10.1088/1674-0068/25/05/526-532
分类号: