| 苯甲酸分子表面增强拉曼光谱的密度泛函理论研究 |
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| 引用本文： | 韩礼刚,陶亚萍,刘照军.苯甲酸分子表面增强拉曼光谱的密度泛函理论研究[J].光散射学报,2013,25(2):109-115. |
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| 作者姓名： | 韩礼刚 陶亚萍 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： | 2011年洛阳市科技发展计划项目 |
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| 摘 要： | 基于密度泛函理论,利用量子化学软件,在B3LYP/6-311G**(C,H,S)/Lanl2dz(Ag)水平上对苯甲酸(Benzoic Acid,C7H6O2,BA)进行几何优化,得到BA与Ag原子和Ag离子结合,即C7H5O2-Ag和C7H5O2Ag的平衡构型,在此基础上得到了两种形态的计算拉曼谱图,并和其他文献值进行比较,其中C7H5O2Ag的计算结果与文献中的BA表面增强拉曼光谱的实验值符合得较好。同时采用简正振动分析方法得到其势能分布,从而对其简正振动模式进行了全面归属。
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| 关 键 词： | 苯甲酸 表面增强拉曼光谱 势能分布 振动归属 |
| 收稿时间： | 2012/4/21 |
Study of Density Functional Theory for Surface-Enhanced Raman Spectra of Benzoic Acid |
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| HAN Li-gang
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TAO Ya-ping
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LIU Zhao-jun.Study of Density Functional Theory for Surface-Enhanced Raman Spectra of Benzoic Acid[J].Chinese Journal of Light Scattering,2013,25(2):109-115. |
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| Authors: | HAN Li-gang TAO Ya-ping LIU Zhao-jun |
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| Abstract: | In the present paper,DFT method at the B3LYP/6-311G**(C,H,S)/Lanl2dz(Ag)level was used to optimize molecular configurations of benzoic acid(BA).The optimized geometries and calculated Raman spectra of the complexes C7H5O2-Ag and C7H5O2Ag were obtained.The calculated Raman spectrum of C7H5O2Ag is in good agreement with the surface-enhanced Raman spectrum experimental results of other literatures values.The potential energy distribution of BA adsorbed on Ag was calculated on the basis of the optimized structure and vibrational analysis.We made the assignments of all the fundamentals. |
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| Keywords: | benzoic acid SERS spectrum potential energy distribution vibration assignment |
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