Murrell-Sorbie势能参数与双原子分子光谱数据的关系研究

Study of the relations to Murrell-Sorbie Potential Parameters and Spectrum Data for Diatomic Molecules

研究了Murrell-Sorbie势能参数与双原子分子光谱数据的关系。根据光谱数据编程计算了卤化氢分子的力常数和Murrell-Sorbie势能参数。反过来,运用abinitio和非线性最小二乘法拟合出了HF分子的Murrell-Sorbie势能函数和势能参数;并由此计算了HF分子的光谱数据,与实验光谱数据符合较好。这对难以获得实验光谱数据的双原子分子和离子的动力学研究有一定的参考价值。

The relation to Murrell-Sorbie pote molecules is studied. According to spectrum data, the ntial parameters and spectrum data for diatomie force constants of hydrogen halide molecules and Murrell-Sorbie potential parameters are calculated by using Fortran 77 program. Opposite to this Murrell-Sorbie potential function and parameters for HF molecules are fitted applying to ab initio calculation and nonlinear least square method. Furthermore,the spectrum data for HF molecules are calculated, which is in agreement with existing experimental data. The study has referent value for the diatomic molecules and ions whose experimental spectrum data are difficult to get.