Vibrational Spectra and Quantum Calculations of Ethylbenzene

CORC > 武汉物理与数学研究所 > 中国科学院武汉物理与数学研究所 > 原子分子光物理研究部

	Vibrational Spectra and Quantum Calculations of Ethylbenzene
	Wang, Jian ; Qiu, Xue-jun ; Wang, Yan-mei ; Zhang, Song 1; Zhang, Bing
刊名	CHINESE JOURNAL OF CHEMICAL PHYSICS
	2012-10-01
卷号	25 期号:5 页码:526-532
关键词	Vibrational spectrum Quantum calculation Ethylbenzene
英文摘要	Normal vibrations of ethylbenzene in the first excited state have been studied using resonant two-photon ionization spectroscopy. The band origin of ethylbenzene of S-1 <- S-0 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 So and Si states are calculated using Hartree-Fock and CIS methods with 6-311++G(2d,2p) basis set. The calculated geometric structures in the S-0 and S-1 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.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Physics
关键词[WOS]	GRADIENT APPROXIMATION FUNCTIONALS ; AB-INITIO ; ALKYLBENZENES ; CONFORMATIONS ; SPECTROSCOPY ; MICROWAVE ; ETHYL
收录类别	SCI
语种	英语
WOS记录号	WOS:000311582400004
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/1582]
专题	武汉物理与数学研究所_原子分子光物理研究部
作者单位	1.Chinese Acad Sci, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
推荐引用方式 GB/T 7714	Wang, Jian,Qiu, Xue-jun,Wang, Yan-mei,et al. Vibrational Spectra and Quantum Calculations of Ethylbenzene[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2012,25(5):526-532.
APA	Wang, Jian,Qiu, Xue-jun,Wang, Yan-mei,Zhang, Song,&Zhang, Bing.(2012).Vibrational Spectra and Quantum Calculations of Ethylbenzene.CHINESE JOURNAL OF CHEMICAL PHYSICS,25(5),526-532.
MLA	Wang, Jian,et al."Vibrational Spectra and Quantum Calculations of Ethylbenzene".CHINESE JOURNAL OF CHEMICAL PHYSICS 25.5(2012):526-532.