Low-frequency vibrational modes of benzoic acid investigated by terahertz time-domain spectroscopy and theoretical simulations

CORC > 西安光学精密机械研究所 > 中国科学院西安光学精密机械研究所 > 瞬态光学技术国家重点实验室

	Low-frequency vibrational modes of benzoic acid investigated by terahertz time-domain spectroscopy and theoretical simulations
	FanWen-Hui
	2011
会议名称	international symposium on photoelectronic detection and imaging 2011: terahertz wave technologies and applications
会议日期	may 24, 2011 - may 26, 2014
会议地点	beijing, china
关键词	Low-frequency vibrational mode THz-TDS DFt MP2 Benzoic acid
页码	81950l
通讯作者	fan wenhui
英文摘要	in this paper, the low-frequency vibrational modes of crystalline benzoic acid (ba) have been investigated by terahertz time-domain spectroscopy (thz-tds) and theoretical simulations based on the linearity combination of atomic orbital within the density functional theory (dft) as well as ab initio molecular orbital method at second-order møller-plesset perturbation theory (mp2) level for single molecule and dimer. experimentally, a series of prominent absorption features of pure benzoic acid relevant to intra- and inter-molecular vibrational modes have been obtained below 4 thz at room temperature. for the theoretical simulations, geometry-optimization results of bond lengths and dihedral angles in both ba monomer and dimer are very close to experimental neutron diffraction measurements. furthermore, the simulation results demonstrate absorption profile centered at 1.89 thz contains low-frequency modes of ph-cooh twisting due to intramolecular motion and cogwheel owing to intermolecular motion. all the intra- and inter-molecular vibrational modes measured have also been assigned.
收录类别	EI ; CPCI
产权排序	1
会议主办者	chinese society of astronautics (cas)
会议录	proceedings of spie - the international society for optical engineering
会议录出版者	spie
会议录出版地	p.o. box 10, bellingham, wa 98227-0018, united states
语种	英语
ISSN号	0277-786x
内容类型	会议论文
源URL	[http://ir.opt.ac.cn/handle/181661/20182]
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
推荐引用方式 GB/T 7714	FanWen-Hui. Low-frequency vibrational modes of benzoic acid investigated by terahertz time-domain spectroscopy and theoretical simulations[C]. 见:international symposium on photoelectronic detection and imaging 2011: terahertz wave technologies and applications. beijing, china. may 24, 2011 - may 26, 2014.