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The structure and vibrational spectrum of phenyl radical (neutral, anionic, cationic)
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
1999-06-01
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
关键词[WOS]DENSITY-FUNCTIONAL-THEORY ; ARGON MATRIX ; HARTREE-FOCK ; FREQUENCIES ; PHOTOLYSIS ; PYROLYSIS ; HYBRID
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.
语种英语
WOS记录号WOS:000080050400003
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138609
专题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
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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.
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