CH自由基在外电场中的分子结构和势能函数

运用密度泛函B3P86方法,结合Dunning的相关一致五重基cc-PV5Z,获得了CH自由基分子在不同外电场中的键长、偶极矩和振动频率等物理性质参数.通过分析物理性质参数的变化,判断离解电场所处的范围,设置合适的参数扫描该范围的单点能获得势能曲线.结果表明物理性质参数和势能值随外电场的变化而变化,且反向电场中变化幅度较大.利用Morse势模型拟合无外场下势能函数,得到的拟合参数与实验值吻合较好,采用偶极近似构建外电场下的势能函数模型,编制程序拟合对应的势能函数,得出拟合参数,进而计算临界离解电场参量,结果与数值计算值较为一致,说明构建的模型是可靠和准确的.这为分析外场下分子光谱、动力学特性和分子Stark效应冷却囚禁提供重要的理论和实验参考.

Molecular structure and potential energy function of CH molecule

Application of density functional theory B3P86 method, combined with Dunning associated with consistent five bases cc-PV5Z, obtained the bond lengths, dipole moments, vibration frequencies and other physical properties parameters of CH molecular under different external electric fields. On the basis of setting appropriate parameters, scanning single point energy, and getting the potential energy curves in different external fields. The results show physical properties parameters and potential energy values will change with the external electric fields change, and the reverse electric fields change greatly. Fitting the potential energy function without external electric field by Morse potential, the fitting parameters are in good agreement with the experimental values. Compiling program with the construction potential function model of external electric field, fitting the corresponding potential energy curve and getting the fitting parameters, we find that the calculation of critical dissociation electric parameter is consistent with the numerical value, so that the model is reliable and accurate. That will provide important theoretical and experimental reference for studying the molecular spectroscopy, dynamics and molecular cooling with Stark effect.