Yan Zhi-Gang, Zheng Song, Xie Qiang-Jun, Zhou Ze-Kui
School of Mechanical Engineering, Hangzhou Dianzi University, Hangzhou 310018, China.
Guang Pu Xue Yu Guang Pu Fen Xi. 2009 Oct;29(10):2622-5.
The present paper reports the theoretical and experimental vibrational spectra of organophosphorus pesticide parathion-methyl in the frequency range from 0.2 to 2.0 THz respectively. Under the room temperature and nitrogen conditions, the absorption peaks were found at 0.65, 1.33, 1.81 and 1.91 THz, and the average refractive index was 1.39 based on the terahertz time-domain spectroscopy (THz-TDS). In parallel with the experimental study, density functional theory (DFT) was applied to obtain the structure and vibrational frequencies of parathion-methyl in the terahertz region. The calculated results are in reasonable agreement with the experimental data. The absorption features are caused by the collective vibrational and torsional modes, and the different absorption peaks correspond to different vibrational modes.
本文分别报道了有机磷农药甲基对硫磷在0.2至2.0太赫兹频率范围内的理论和实验振动光谱。在室温及氮气条件下，利用太赫兹时域光谱（THz - TDS）发现吸收峰位于0.65、1.33、1.81和1.91太赫兹处，平均折射率为1.39。在进行实验研究的同时，应用密度泛函理论（DFT）来获取甲基对硫磷在太赫兹区域的结构和振动频率。计算结果与实验数据合理吻合。吸收特征由集体振动和扭转模式引起，不同的吸收峰对应不同的振动模式。
