| 密度泛函理论研究过渡金属对吡啶的拉曼光谱强度的影响 |
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| 引用本文： | 吴德印,曹志霁,任斌,徐昕,田中群. 密度泛函理论研究过渡金属对吡啶的拉曼光谱强度的影响[J]. 光散射学报, 2001, 13(4): 199-204 |
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| 作者姓名： | 吴德印 曹志霁 任斌 徐昕 田中群 |
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| 作者单位： | 厦门大学化学系,固体表面物理化学国家重点实验室,厦门,361005 |
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| 基金项目： | 国家自然科学基金 (No .2 0 0 0 30 0 8,2 990 30 0 9,2 98330 6 )，教育部基金 (No.991 77) |
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| 摘 要： | 本文采用杂化密度泛函理论计算了过渡金属M -Py分子的基态振动频率和拉曼光谱强度。计算结果表明过渡金属对Py分子的振动频率影响较小 ,但对Py分子的A1 振动模式的拉曼谱强度影响较大。对于A1 对称性的非C -H伸缩振动模 ,吡啶分子环呼吸振动和高频的C -C对称伸缩振动有较大的拉曼散射因子 ,我们还将此结果与典型的SERS活性金属 (铜族金属 )进行了比较
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| 关 键 词： | 过渡金属 吡啶 拉曼光谱强度 |
| 文章编号： | 1004-5929(2001)04-0199-06 |
| 修稿时间： | 2001-08-20 |
A Density Functional Theoretical Study on the Effect of the Transition Metals on the Raman Spectral Intensities of Pyridine Molecule |
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| WU De-yin,Cao Zhi-ji,REN Bin,XU Xin,TIAN Zhong-qun. A Density Functional Theoretical Study on the Effect of the Transition Metals on the Raman Spectral Intensities of Pyridine Molecule[J]. Chinese Journal of Light Scattering, 2001, 13(4): 199-204 |
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| Authors: | WU De-yin Cao Zhi-ji REN Bin XU Xin TIAN Zhong-qun |
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| Abstract: | The vibrational frequencies and the Raman intensities of the transition metal M-pyridine complexes have been investigated by the calculations of the hybrid density functional theory. The results show that the Raman scattering factors of the A 1 symmetric vibrational modes depend on the interaction between pyridine and transition metal atom. The Raman scattering factors of the ring breathing mode and the C-C symmetric stretch are larger than that of the other A 1 vibrations, which do not belong to the C-H stretching modes. These results are also compared with that of the Cu group metals. |
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| Keywords: | transition metals pyridine Raman intensity |
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