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题名: The structure and vibrational spectrum of phenyl radical (neutral, anionic, cationic)
作者: Huang, JH;  Han, KL;  Zhu, RS;  He, GZ
关键词: ab initio calculations ;  phenyl radical ;  infrared spectra ;  anion ;  cation
刊名: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
发表日期: 1999-06-01
卷: 55, 期:6, 页:1165-1175
收录类别: SCI
文章类型: Review
WOS标题词: Science & Technology ;  Technology
类目[WOS]: Spectroscopy
研究领域[WOS]: Spectroscopy
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.
关键词[WOS]: DENSITY-FUNCTIONAL-THEORY ;  ARGON MATRIX ;  HARTREE-FOCK ;  FREQUENCIES ;  PHOTOLYSIS ;  PYROLYSIS ;  HYBRID
语种: 英语
WOS记录号: WOS:000080050400003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138609
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
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.
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