The structure and vibrational spectrum of phenyl radical (neutral, anionic, cationic)
文献类型：期刊论文
| 作者 | Huang, JH; Han, KL; Zhu, RS; He, GZ |
| 刊名 | spectrochimica acta part a-molecular and biomolecular spectroscopy
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。