| Cite this article as: Wang Li-Min,Zhu Li-Jiang,Sun Yan-Hua. Experimental and theoretical study of terahertz spectroscopy of 1-naphthol [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 041006 (in Chinese) |
| Experimental and theoretical study of terahertz spectroscopy of 1-naphthol |
| Hits 83 Download times 26 Received:October 10, 2023 Revised:October 23, 2023 |
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| DOI
10.19855/j.1000-0364.2025.041006 |
| Key Words
terahertz density functional theory (DFT) theoretical spectrum 1-naphthol |
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| Abstract
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| 1-Naphthol is a synthetic product of the coal chemical product naphthalene, which is harmful to the environment and human health. The experimental terahertz absorption spectrum of 1-naphthol in the range of 0.5~4.0 THz was obtained by using terahertz time-domain spectroscopy (THz-TDS) technique. Meanwhile, the theoretical spectra of 1-naphthol cell model were calculated by using density functional theory (DFT) plane wave pseudopotential model. The influence of plane wave cutoff energy on the theoretical spectra in the range of 800~1600 eV was discussed, and the vibration modes of absorption peaks were theoretically assigned. The results showed that 1-naphthol has five absorption peaks in the range of 0.5~4.0 THz, including 1.14 THz, 1.60 THz, 2.16 THz, 2.81 THz and 3.56 THz. The theoretical absorption spectrum obtained at 1400 eV and the measured absorption spectrum have good consistency in the number of absorption peaks, peak position and normalized peak intensity. The vibration modes of the five absorption peaks are caused by the out-of-plane oscillation vibration or in-plane torsional vibration bound by hydrogen bonds in the plane of the two-dimensional ring. This provides an experimental and theoretical basis for the identification of 1-naphthol by terahertz technology, which has certain theoretical significance and practical application value. |
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