The structure and vibrational spectrum of phenyl radical (neutral, anionic, cationic)

	The structure and vibrational spectrum of phenyl radical (neutral, anionic, cationic)
	Huang, JH; Han, KL; Zhu, RS; He, GZ
刊名	spectrochimica acta part a-molecular and biomolecular spectroscopy
	1999-06-01
卷号	55 期号:6 页码:1165-1175
关键词	ab initio calculations phenyl radical infrared spectra anion cation
英文摘要	ab initio scf hartree-fock theory and density functional theory calculations were carried out to investigate the structure and vibrational spectra of phenyl radicals (neutral, anionic, cationic). all the calculations predicted a planar structure with c-2v symmetry. we identified the fundamental frequencies for phenyl radical by comparison with the frequencies and intensities between different theoretical methods and the experimental results. the structure and vibrational spectra for anionic and cationic radicals are also predicted. this study showed that the density functional theory was a powerful tool for understanding the vibrational spectra of phenyl radical. (c) 1999 elsevier science 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]	density-functional-theory ; argon matrix ; hartree-fock ; frequencies ; photolysis ; pyrolysis ; hybrid
收录类别	SCI
语种	英语
WOS记录号	WOS:000080050400003
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/138609]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Huang, JH,Han, KL,Zhu, RS,et al. The structure and vibrational spectrum of phenyl radical (neutral, anionic, cationic)[J]. spectrochimica acta part a-molecular and biomolecular spectroscopy,1999,55(6):1165-1175.
APA	Huang, JH,Han, KL,Zhu, RS,&He, GZ.(1999).The structure and vibrational spectrum of phenyl radical (neutral, anionic, cationic).spectrochimica acta part a-molecular and biomolecular spectroscopy,55(6),1165-1175.
MLA	Huang, JH,et al."The structure and vibrational spectrum of phenyl radical (neutral, anionic, cationic)".spectrochimica acta part a-molecular and biomolecular spectroscopy 55.6(1999):1165-1175.