A theoretical calculation of the vibrational spectra of p-xylene and its cation
文献类型：期刊论文
| 作者 | Zhang, S; Zhu, RS; Wang, YM; Zhang, B |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 2003-06-01 |
| 卷号 | 19期号:6页码:553-556 |
| 关键词 | Ab initio vibrational frequency p-xylene |
| 英文摘要 | Geometrical optimization and theoretical calculation of the vibrational spectra of p-xylene (p-C8H10) and its cation were performed using the 6-31G** basis sets of the Gaussian98 program. The primary peaks of spectra of the first excited state are verified and the results are in good agreement with the experimental values. The peaks of spectra. of ionic state are assigned using ab initio calculation, and the vibrational mode on 341 cm(-1) is 3. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | ENERGY PHOTOELECTRON-SPECTROSCOPY |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000183785400015 |
| 公开日期 | 2015-12-08 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/8823]  |
| 专题 | 武汉物理与数学研究所_2011年以前论文发表（包括2011年） |
| 作者单位 | Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom Mol Phys, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, S,Zhu, RS,Wang, YM,et al. A theoretical calculation of the vibrational spectra of p-xylene and its cation[J]. ACTA PHYSICO-CHIMICA SINICA,2003,19(6):553-556. |
| APA | Zhang, S,Zhu, RS,Wang, YM,&Zhang, B.(2003).A theoretical calculation of the vibrational spectra of p-xylene and its cation.ACTA PHYSICO-CHIMICA SINICA,19(6),553-556. |
| MLA | Zhang, S,et al."A theoretical calculation of the vibrational spectra of p-xylene and its cation".ACTA PHYSICO-CHIMICA SINICA 19.6(2003):553-556. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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