| Pt-CO分子1∑+态的π反馈键与拉曼光谱强度的量子化学研究 |
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| 引用本文： | 吴德印,徐昕,任斌,曹志霁,施平,田中群.Pt-CO分子1∑+态的π反馈键与拉曼光谱强度的量子化学研究[J].光谱学与光谱分析,2000,20(6):793-796. |
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| 作者姓名： | 吴德印 徐昕 任斌 曹志霁 施平 田中群 |
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| 作者单位： | 厦门大学固体表面物理化学国家重点实验室,化学系,厦门,361005 |
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| 基金项目： | 中国科学院资助项目，教育部重点项目，，29903009,29625306,99177,k16134，， |
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| 摘 要： | 采用量子化学方法ＨＦ和Ｂ３ＬＹＰ计算了Ｐｔ－ＣＯ的＾１∑＾＋电子基态的电子结构屯Ｐｔ－Ｃ和Ｃ－Ｏ伸缩振动的拉曼光谱性质，计算结果表明ｄ→２π反馈与Ｐｔ－Ｃ和Ｃ－Ｏ伸缩振动的频率相关。拉曼谱强度理论分析表明人射光频率显著影响计算Ｒａｍａｎ光谱强度。
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| 关 键 词： | 铂电极 一氧化碳 吸附 拉曼光谱强度 量子化学 |
A Quantum Chemical Study of π-back-donation Bond and Raman Intensity of 1∑+ Electronic State of Pt-CO Molecule |
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| Deyin WU,Xin XU,Bin REN,Zhiji CAO,Ping SHI,Zhongqun TIAN.A Quantum Chemical Study of π-back-donation Bond and Raman Intensity of 1∑+ Electronic State of Pt-CO Molecule[J].Spectroscopy and Spectral Analysis,2000,20(6):793-796. |
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| Authors: | Deyin WU Xin XU Bin REN Zhiji CAO Ping SHI Zhongqun TIAN |
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| Institution: | State Key Laboratory for Physical Chemistry of Solid Surfaces, Department of Chemistry, Xiamen University, 361005 Xiamen. |
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| Abstract: | The Raman spectroscopic properties of Pt-CO molecule have been investigated based on the electronic state 1 sigma + determined by the HF and B3LYP methods. The result shows that the calculated stretching vibrational frequencies of the Pt-C and C-O bonds depend on the method and the basis sets used. It indicates that it is important to adopt an appropriate method to describe pi-donation and pi-back-donation bond. The result of the differential Raman scattering cross section for the stretching vibrations of the Pt-C and C-O bond shows that the latter is significantly larger value compared to the former. |
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| Keywords: | Raman scattering cross section Platinum Carbon monoxide |
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