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Low-frequency vibrational modes of benzoic acid investigated by terahertz time-domain spectroscopy and theoretical simulations
YanHui; FanWen-Hui; ZhengZhuan-Ping; Fan Wenhui
2011
会议名称International Symposium on Photoelectronic Detection and Imaging 2011: Terahertz Wave Technologies and Applications
会议录名称Proceedings of SPIE - The International Society for Optical Engineering
页码81950L
会议日期May 24, 2011 - May 26, 2014
会议地点Beijing, China
出版地P.O. Box 10, Bellingham, WA 98227-0018, United States
会议主办者Chinese Society of Astronautics (CAS)
出版者SPIE
产权排序1
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.
关键词Low-frequency Vibrational Mode Thz-tds Dft Mp2 Benzoic Acid
作者部门瞬态光学国家重点实验室
收录类别EI ; CPCI
语种英语
ISSN号0277-786X
文献类型会议论文
条目标识符http://ir.opt.ac.cn/handle/181661/20182
专题瞬态光学研究室
通讯作者Fan Wenhui
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YanHui,FanWen-Hui,ZhengZhuan-Ping,et al. Low-frequency vibrational modes of benzoic acid investigated by terahertz time-domain spectroscopy and theoretical simulations[C]. P.O. Box 10, Bellingham, WA 98227-0018, United States:SPIE,2011:81950L.
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