CH_2Br_2分子中Fermi共振的研究  

Investigation of Fermi Resonances in CH_2Br_2 Molecule

作　　者：王一飞[1] 俞柏恒[1] 梁映秋[2] 唐敖庆[2] 

机构地区：[1]华东工学院化学系,南京210014 [2]吉林大学理论化学研究所,长春130023

出　　处：《化学学报》1992年第11期1056-1062,共7页Acta Chimica Sinica

摘　　要：本文在分子内坐标表象上构造了CH_2X_2分子的振动量子Hamilton算子,给出了计算CH_2X_2分子的CH伸缩振动与HCH弯曲振动的Fermi共振新方法.结合已有的泛频数据,采用69个变分基组,具体计算了CH_2Br_2和CD_2Br_2分子的泛频谱.理论频率与实验频率符合得很好,并且得到一组包括势能常数f_(raa)在内的力场拟合值.A new internal coordinate Hamiltonian is presented to analyze Fermi resonances between OH stretching and HOH bending modes. The overtone spectra of CH_2Br_2 and CD_2Br_2 molcules are calculated by using 69 basis sets and available experimental data. The calculated frequencies are excellent agreement with the experimental. Also new force field constants including f_(raa) are obtained.

关 键 词：泛频谱 CH2Br2 费米共振 

分 类 号：O623.225[理学—有机化学]