Terahertz and mid-infrared spectroscopy of benzene-1,2-diol
文献类型：期刊论文
| 作者 | Zheng, Zhuan-Ping ; Fan, Wen-Hui; Yan, Hui; Liu, Jia; Yang, Wen-Zheng; Zhu, Shao-Lan
|
| 刊名 | journal of molecular spectroscopy
 |
| 出版日期 | 2012-11-01 |
| 卷号 | 281期号:1页码:13-17 |
| 关键词 | Terahertz IR spectroscopy Density functional theory Benzene-12-diol |
| ISSN号 | 0022-2852 |
| 产权排序 | 1 |
| 合作状况 | 国内 |
| 中文摘要 | the terahertz (thz) and mid-infrared (mir) spectra of benzene-1,2-diol in the solid state have been modeled by density functional theory (dft). calculations of the vibrational spectra based on the optimized geometries provided a good fit to the observed spectra, and a more reasonable spectral reproduction has been achieved than those in previous work. for thz spectrum, the simulation based on the varied unit cell dimension has clearly shown that thz spectral reproduction is affected by the temperature change of unit cell. for mir spectrum, band assignments are reported in terms of potential-energy distribution (ped). which differ to those previously reported for benzene-1,2-diol in some respects. |
| 英文摘要 | the terahertz (thz) and mid-infrared (mir) spectra of benzene-1,2-diol in the solid state have been modeled by density functional theory (dft). calculations of the vibrational spectra based on the optimized geometries provided a good fit to the observed spectra, and a more reasonable spectral reproduction has been achieved than those in previous work. for thz spectrum, the simulation based on the varied unit cell dimension has clearly shown that thz spectral reproduction is affected by the temperature change of unit cell. for mir spectrum, band assignments are reported in terms of potential-energy distribution (ped). which differ to those previously reported for benzene-1,2-diol in some respects. (c) 2012 elsevier inc. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences ; technology |
| 类目[WOS] | physics, atomic, molecular & chemical ; spectroscopy |
| 研究领域[WOS] | physics ; spectroscopy |
| 关键词[WOS] | functional perturbation-theory ; time-domain spectroscopy ; vibrational-spectra ; catechol ; pyrocatechol ; hydroquinone ; resorcinol ; solids ; castep ; modes |
| 收录类别 | SCI ; EI |
| 语种 | 英语 |
| WOS记录号 | WOS:000311771200004 |
| 公开日期 | 2013-06-24 |
| 源URL | [http://ir.opt.ac.cn/handle/181661/20795]  |
| 专题 | 西安光学精密机械研究所_瞬态光学技术国家重点实验室 |
| 作者单位 | Chinese Acad Sci, Xian Inst Opt & Precis Mech, State Key Lab Transient Opt & Photon, Xian 710119, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zheng, Zhuan-Ping,Fan, Wen-Hui,Yan, Hui,et al. Terahertz and mid-infrared spectroscopy of benzene-1,2-diol[J]. journal of molecular spectroscopy,2012,281(1):13-17. |
| APA | Zheng, Zhuan-Ping,Fan, Wen-Hui,Yan, Hui,Liu, Jia,Yang, Wen-Zheng,&Zhu, Shao-Lan.(2012).Terahertz and mid-infrared spectroscopy of benzene-1,2-diol.journal of molecular spectroscopy,281(1),13-17. |
| MLA | Zheng, Zhuan-Ping,et al."Terahertz and mid-infrared spectroscopy of benzene-1,2-diol".journal of molecular spectroscopy 281.1(2012):13-17. |
入库方式： OAI收割
来源：西安光学精密机械研究所
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