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  

A Quantum Chemical Study of π-back-donation Bond and Raman Intensity of ~1∑^+ Electronic State of Pt-CO Molecule

作　　者：吴德印[1] 徐昕[1] 任斌[1] 曹志霁[1] 施平[1] 田中群[1] 

机构地区：[1]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

出　　处：《光谱学与光谱分析》2000年第6期793-796,共4页Spectroscopy and Spectral Analysis

基　　金：国家自然科学基金;教育部重点项目基金资助课题!(资助号 :2 990 30 0 9;2 962 530 6 ;991 77;k1 61 34)

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 ,确定了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。The Raman spectroscopic properties of Pt CO molecule have been investigated based on the electronic state 1∑ + 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 π donation and π 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.

关 键 词：铂电极 一氧化碳 吸附 拉曼光谱强度 量子化学 

分 类 号：O647.3[理学—物理化学] O646.5[理学—化学]