3种苯基脲类除草剂的THz光谱特性研究  

Detection technology of three kinds of phenylurea herbicides by the terahertz time-domain spectroscopy

作　　者：王花丽[1] 王强[1] 王孝伟[1] 

机构地区：[1]中国计量学院质量与安全工程学院,浙江杭州310018

出　　处：《中国计量学院学报》2011年第2期189-193,共5页Journal of China Jiliang University

基　　金：国家公益性质检行业科研专项(No.200910181)

摘　　要：利用太赫兹时域光谱(THz-TDS)技术对3种苯基脲类除草剂,敌草隆、伏草隆、绿麦隆的标准品分别进行光学参数的测试,获得样品在有效THz波段范围的折射率谱和吸收谱.实验结果发现,三种样品的吸收谱均有明显的特征吸收峰,且它们之间存在很大差异,平均折射率分别为1.593、1.474、1.504.利用Gaussian03的B3LYP函数在6-311G(d)基组水平上计算其单分子的振动频率,模拟结果与实验数据存在一定差异,说明单分子模拟存在局限性.利用DMol3程序的BP函数,在DNP基组水平上进行晶体振动频率模拟,模拟结果与实验数据一致性较好.通过实验和理论分析,THz-TDS技术可作为鉴别这三种除草剂的一种有效手段.The terahertz time-domain spectroscopy(THz-TDS) of three kinds of phenylurea herbicides standard samples,diuron,fluometuron and chlorotoluron were measured in the frequency range.The important optical parameters of samples including refractive indices and absorption coefficients were determined.Experimental results showed that the average refractive indices of them were 1.593,1.474 and 1.504 respectively.Furthermore,Gaussian03 software was employed for vibration frequency calculation,and there were some differences between experimental results and the THz absorption spectra of samples using the B3LYP hybrid density functional and the 6-311G(d) basis set.The DMol3 program was performed with the DNP basis set and BP generalized gradient approximation(GGA) density function.It provided good agreement with the experimental results.The THz-TDS technology is an effective scheme to distinguish the three kinds of phenylurea herbicides.

关 键 词：太赫兹时域光谱 苯基脲类除草剂 吸收谱 

分 类 号：TB9-55[一般工业技术—计量学]