Vibrational spectra and trace determination of p-difluorobenzene and 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 trace determination of p-difluorobenzene and ethylbenzene
	Wang, Jian 1; Zhu, Rongshu 2; Qin, Chen 1; Wang, Yanmei 1; Zhang, Song 1; Zhang, Bing 1
刊名	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
	2013-04-15
卷号	107 页码:1-7
关键词	Vibrational spectra Ab initio calculations Trace determination
英文摘要	In this work, the structures and normal vibrations of p-difluorobenzene and ethylbenzene in the first excited state have been studied using resonant two-photon ionization spectrum and ab initio quantum chemical calculations. A vibronic spectrum of p-difluorobenzene has been reinvestigated in some detail and three new vibrational modes, 26(0)(1), 13(0)(1) and 3(0)(1), are assigned respectively. The band origin of ethylbenzene of the S-1 <- S-0 transition appeared at 37,586 cm(-1), and more vibrational modes are observed. These appropriate structures and vibrational frequencies of the S-0 and S-1 states of both molecules are calculated using Hartree-Fock and configuration interaction singles methods with 6-311++G(2d, 2p) basis set. All spectral bands of both molecules have been successfully assigned with the help of our computed results and analogy with the reported spectra for similar molecules. The strongest transition 5(0)(1) of p-difluorobenzene is selected to measure a concentration detective limit of the setup system and the achieved concentration detective limit is 3.125 ppb. (c) 2013 Elsevier B.V. All rights reserved.
WOS标题词	Science & Technology ; Technology
类目[WOS]	Spectroscopy
研究领域[WOS]	Spectroscopy
关键词[WOS]	ENDOCRINE-DISRUPTING COMPOUNDS ; CHROMATOGRAPHY-MASS SPECTROMETRY ; WATER TREATMENT PLANTS ; AB-INITIO CALCULATIONS ; SUPERSONIC FREE JET ; REAL-TIME ; SPECTROSCOPY ; PHARMACEUTICALS ; ALKYLBENZENES ; EXPANSION
收录类别	SCI
语种	英语
WOS记录号	WOS:000317029200001
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/988]
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.Shenzhen Grad Sch, Environm Sci & Engn Res Ctr, Harbin Inst Technol, Shenzhen 518055, Peoples R China
推荐引用方式 GB/T 7714	Wang, Jian,Zhu, Rongshu,Qin, Chen,et al. Vibrational spectra and trace determination of p-difluorobenzene and ethylbenzene[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2013,107:1-7.
APA	Wang, Jian,Zhu, Rongshu,Qin, Chen,Wang, Yanmei,Zhang, Song,&Zhang, Bing.(2013).Vibrational spectra and trace determination of p-difluorobenzene and ethylbenzene.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,107,1-7.
MLA	Wang, Jian,et al."Vibrational spectra and trace determination of p-difluorobenzene and ethylbenzene".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 107(2013):1-7.