| 2-巯基噻二唑的拉曼、红外光谱、DFT计算和简正振动分析 |
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| 引用本文： | 韩礼刚,陶亚萍,梁会琴,刘照军.2-巯基噻二唑的拉曼、红外光谱、DFT计算和简正振动分析[J].光散射学报,2010,22(1):6-10. |
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| 作者姓名： | 韩礼刚 陶亚萍 梁会琴 刘照军 |
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| 作者单位： | 洛阳师范学院物理与电子信息学院,洛阳,471022 |
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| 基金项目： | 2007河南省科技计划项目(072300410330) |
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| 摘 要： | 采用B3LYP混合泛函和6-311G基函数组,并对重原子和轻原子使用离散函数和极化函数,利用密度泛函理论计算了2-巯基噻二唑的分子振动频率。实验测量了2-巯基噻二唑分子的拉曼、红外光谱,以实验频率为标准对分子内力场进行了标度,采用简正振动分析方法得到了各振动模的势能分布,从而对该分子的振动频率归属做出了全面指认。
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| 关 键 词： | 2-巯基噻二唑 拉曼和红外光谱 简正振动分析 频率归属 |
| 收稿时间： | 2009/9/10 |
Raman,FT-IR Spectra,DFT Calculation and Normal Mode Analysis of 2-Mercapto-Thiadiazole |
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| HAN Li-gang,TAO Ya-ping,LIANG Hui-qin,LIU Zhao-jun.Raman,FT-IR Spectra,DFT Calculation and Normal Mode Analysis of 2-Mercapto-Thiadiazole[J].Chinese Journal of Light Scattering,2010,22(1):6-10. |
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| Authors: | HAN Li-gang TAO Ya-ping LIANG Hui-qin LIU Zhao-jun |
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| Institution: | College of Physics and Electronic Information;Luoyang Normal University;Luoyang 471022;China |
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| Abstract: | The vibrational spectra of 2-mercapto-thiadiazole(MTD) were calculated by the density functional theory(DFT) with B3LYP complex function and basis set 6-311G,diffuse function and polarization function added to heavy atoms and light atoms.The Raman and FT-IR spectra of MTD were measured experimentally.Based on the experimental frequencies,the internal force filed was scaled and the potential energy distribution of each mode was worked out by normal mode analysis.Thereafter we got a detailed assignment of the... |
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| Keywords: | 2-mercapto-thiadiazole Raman and FT-IR spectra normal mode analysis frequencies assignments |
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