| Low-frequency vibrational modes of benzoic acid investigated by terahertz time-domain spectroscopy and theoretical simulations | |
YanHui; FanWen-Hui ; ZhengZhuan-Ping; Fan Wenhui
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| 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 |
| 出版者 | SPIE |
| 会议主办者 | Chinese Society of Astronautics (CAS) |
| 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 |
| 推荐引用方式 GB/T 7714 | 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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