【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。拉曼谱强度理论分析表明入射光频率显著影响计算Raman光谱强度更多还原

【Abstract】 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.更多还原