| 基于密度泛函理论的ANB分子简正振动分析 |
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| 引用本文： | 陶亚萍,梁会琴.基于密度泛函理论的ANB分子简正振动分析[J].洛阳师范学院学报,2009,28(5):38-40,182. |
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| 作者姓名： | 陶亚萍 梁会琴 |
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| 作者单位： | 洛阳师范学院物理与电子信息学院,河南洛阳,471022 |
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| 摘 要： | 采用密度泛函方法B3LYP/6-311G(d,p)计算了5-氨基-2-硝基苯甲酸分子(ANB)的平衡构型以及振动频率,在定义内坐标、对称坐标的基础上计算了振动频率在各力常数上的势能分布百分比,从而完成分子简正频率的归属指认.
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| 关 键 词： | 5-氨基-2-硝基苯甲酸 密度泛函理论 红外和拉曼光谱 简正振动分析 频率归属 |
Analysis of Vibrational Spectra of ANB Based on Density Functional Theory |
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| TAO Ya-ping,LIANG Hui-qin.Analysis of Vibrational Spectra of ANB Based on Density Functional Theory[J].Journal of Luoyang Teachers College,2009,28(5):38-40,182. |
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| Authors: | TAO Ya-ping LIANG Hui-qin |
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| Institution: | College of Physics and Electronic Information;Luoyang Normal University;Luoyang 471022;China |
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| Abstract: | A quantum chemistry calculation was made to predict the geometry configuration and the vibrational spectrum of 5-amino-2-nitrobenzoic acid.Based on the experimental frequencies,the internal force filed was scaled and the potential energy distribution of each frequency was work out by normal mode analysis.Thereafter we got a detail assignment of the vibrational frequencies of 5-amino-2-nitrobenzoic acid. |
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| Keywords: | 5-amino-2-nitrobenzoic acid density functional theory FT-IR and Raman spectra normal mode analysis frequencies assignments |
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