DICP OpenIR
The structure and vibrational spectrum of phenyl radical (neutral, anionic, cationic)
Huang, JH; Han, KL; Zhu, RS; He, GZ
KeywordAb Initio Calculations Phenyl Radical Infrared Spectra Anion Cation
Source PublicationSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
1999-06-01
Volume55Issue:6Pages:1165-1175
Indexed BySCI
SubtypeReview
WOS HeadingsScience & Technology ; Technology
WOS SubjectSpectroscopy
WOS Research AreaSpectroscopy
WOS KeywordDENSITY-FUNCTIONAL-THEORY ; ARGON MATRIX ; HARTREE-FOCK ; FREQUENCIES ; PHOTOLYSIS ; PYROLYSIS ; HYBRID
AbstractAb 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.
Language英语
WOS IDWOS:000080050400003
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/138609
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
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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