【摘要】 本文在分子内坐标表象上构造了CH₂X₂分子的振动量子Hamilton算子,给出了计算CH₂X₂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CH₂Br₂和CD₂Br₂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.更多还原

【Abstract】 A new internal coordinate Hamiltonian is presented to analyze Fermi resonances between OH stretching and HOH bending modes. The overtone spectra of CH₂Br₂ and CD₂Br₂ 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.更多还原