The Terahertz Spectroscopic Investigation and Vibration Analysis of Triadimefon

机译：三唑酮的太赫兹光谱研究和振动分析

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The terahertz spectra of triadimefon has been investigated using time-domain THz spectroscopy (THz-TDS) in the range of 0.4～2.0 THz. Calculations of the vibrational modes and intensities are carried out using solid-state density functional theory (DFT) with periodic boundary condition employing the B3LYP and PW91 density functions. Good agreement between the calculated and experimentally measured spectra has been achieved where isolated-molecule calculations fail to reproduce the observed spectral characters. These simulations reveal that the solid-state DFT calculations provide high quality structural and spectral reproductions. All the experimental THz absorption peaks are assigned utilizing the PW91 and BLYP method.

机译：用时域太赫兹光谱（THz-TDS）研究了三唑酮的太赫兹光谱，范围为0.4〜2.0 THz。振动模式和强度的计算是使用固态密度泛函理论（DFT）在周期性边界条件下使用B3LYP和PW91密度函数进行的。在孤立分子计算无法重现观察到的光谱特征的情况下，已计算出的光谱与实验测量的光谱之间已达到良好的一致性。这些模拟表明，固态DFT计算可提供高质量的结构和光谱再现。使用PW91和BLYP方法分配所有实验性THz吸收峰。

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来源
《Terahertz Physics, Devices, and Systems X: Advanced Applications in Industry and Defense》|2016年|98560Z.1-98560Z.6|共6页
会议地点 Baltimore MD(US)
作者
Qiang Wang; Xiaohong Gu; Lanyu Li;
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作者单位

College of Quality Safety Engineering, China Jiliang University, Hangzhou, Zhejiang, CHINA 310018;

College of Mechanical and Electrical Engineering, China Jiliang University, Hangzhou, Zhejiang, CHINA 310018;

College of Quality Safety Engineering, China Jiliang University, Hangzhou, Zhejiang, CHINA 310018;

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原文格式 PDF
正文语种 eng
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关键词
THz-TDS; DFT; triadimefon; solid-state simulation; isolated-molecule;

机译：太赫兹-TDS DFT；三唑酮固态模拟分离分子;

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4. The Terahertz Spectroscopic Investigation and Vibration Analysis of Triadimefon [C] . Qiang Wang, Xiaohong Gu, Lanyu Li SPIE Conference on Terahertz Physics, Devices, and Systems . 2016

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The Terahertz Spectroscopic Investigation and Vibration Analysis of Triadimefon

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