几种全氟烷基碘化物分子振动光谱的理论研究  

Theoretical study on vibrational spectra of several perfluoroalkyl iodides

作　　者：程丽[1] 申作春[1] 鲁建业[1] 高惠德[1] 吕志伟[1] 

机构地区：[1]哈尔滨工业大学光电子技术研究所,哈尔滨150001

出　　处：《原子与分子物理学报》2005年第4期646-650,共5页Journal of Atomic and Molecular Physics

摘　　要：采用分子轨道从头算方法,分别在HF、MP2和B3LYP水平下对三种全氟烷基碘化物分子CF3I、C2F5I和n-C3F7I的振动红外光谱和喇曼光谱进行理论计算,给出了各频率所对应的振动模式对称性、红外谱线相对强度及喇曼活性。结合计算值和实验值对三种全氟烷基碘化物分子的振动光谱进行了讨论,结果表明理论计算值与实验观测值吻合得很好。The vibrational infrared spectra and Rarnan spectra of three perfluoroalkyl iodides （CF3I,C2F5I and n- C3F7I） were calculated by using ab initio molecular orbital theory at the HF,MP2 and B3LYP levels. To every frequency, the symmetries of vibrational modes, relative intensities of infrared spectra and Rarnan activities were given. Comparisons between calculated and experimental spectra of the three perfluoroalkyl iodides were made and the result showed that theoretical calculation was in good agreement with experimental values.

关 键 词：全氟烷基碘化物 振动光谱 从头算 红外强度 喇曼活性 

分 类 号：O561.3[理学—原子与分子物理]