摘要
运用太赫兹时域光谱技术(THz-TDS)与理论模拟相结合的方法研究了有机磷农药甲基对硫磷在THz波段的光谱特性。在室温氮气环境中得到了样品在0.2～2.0THz波段的吸收谱和折射率谱。表明其特征吸收峰分别位于0.65,1.33,1.81和1.91THz处,其平均折射率为1.39。同时运用密度泛函理论(DFT)计算了甲基对硫磷分子的结构及其在太赫兹波段的振动频率,计算结果与实验数据吻合较好。研究结果表明,实验光谱的特征吸收峰是由分子的集体振动及扭转形成,不同的吸收峰位对应分子不同的振转模式。
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.
出处
《光谱学与光谱分析》
SCIE
EI
CAS
CSCD
北大核心
2009年第10期2622-2625,共4页
Spectroscopy and Spectral Analysis
基金
国家自然科学基金项目(60374051)资助
关键词
太赫兹时域光谱技术
吸收系数
甲基对硫磷
密度泛函理论
Terahertz time-domain spectroscopy
Absorption coefficient
Parathion-methyl
Density functional theory
