Terahertz and mid-infrared spectroscopy of benzene-1,2-diol

doi:10.1016/j.jms.2012.09.005

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	Terahertz and mid-infrared spectroscopy of benzene-1,2-diol
	Zheng, Zhuan-Ping; Fan, Wen-Hui; Yan, Hui; Liu, Jia; Yang, Wen-Zheng; Zhu, Shao-Lan
作者部门	瞬态光学技术国家重点实验室
	2012-11-01
发表期刊	JOURNAL OF MOLECULAR SPECTROSCOPY
ISSN	0022-2852
卷号	281 期号:1 页码:13-17
产权排序	1
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.
文章类型	Article
关键词	Terahertz Ir Spectroscopy Density Functional Theory Benzene-12-diol
WOS标题词	Science & Technology ; Physical Sciences ; Technology
DOI	10.1016/j.jms.2012.09.005
收录类别	SCI ; EI
关键词[WOS]	FUNCTIONAL PERTURBATION-THEORY ; TIME-DOMAIN SPECTROSCOPY ; VIBRATIONAL-SPECTRA ; CATECHOL ; PYROCATECHOL ; HYDROQUINONE ; RESORCINOL ; SOLIDS ; CASTEP ; MODES
语种	英语
WOS研究方向	Physics ; Spectroscopy
WOS类目	Physics, Atomic, Molecular & Chemical ; Spectroscopy
WOS记录号	WOS:000311771200004
引用统计	被引频次：12[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.opt.ac.cn/handle/181661/20795
专题	瞬态光学研究室
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.

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