外电场下BH分子势能函数  

Potential Energy Functions of BH Molecule in External Electric Fields

作　　者：伍冬兰[1] 涂娟[1] 万慧军[1] 曾学锋[1] 谢安东[1] 

机构地区：[1]井冈山大学数理学院,吉安343009

出　　处：《计算物理》2014年第1期115-120,共6页Chinese Journal of Computational Physics

基　　金：国家自然科学基金(11147158;11264020);江西省自然科学基金(2010GQW0031);江西省教育厅科技项目(GJJ12483;GJJ11540)资助项目

摘　　要：运用密度泛函B3P86方法和cc-PV5Z基组,获得了BH分子基态在不同外电场下的键长、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,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,特别是在反向电场中.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,再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.为分析外场下分子光谱、动力学特性和分子Stark效应冷却囚禁提供理论参考.With density functional B3P86 method and ee-PV5Z base, bond lengths, dipole moments, vibration frequencies and other physleal parameters of BH molecule in external electric fields are obtained. With analysis of physical parameter, scope of dissociation field is determined, appropriate parameters to scan single point energies are set, and potential energy curves are obtained. It shows physical parameters and potential energies in external electric fields, especially in reverse electric fields. Potential energy function without electric field is fitted by Morse potential. Fitting parameters are in good agreement with experiment. Potential energy under external electric fields is fitted using a potential model, which is constructed with dipole approximation. Critical electric parameters are calculated. They are consistent with other numerical results, so the model is reliable and accurate. It provides theoretical reference for molecular spectroscopy, dynamics and cooling with Stark effect.

关 键 词：BH分子 势能函数模型 外电场 

分 类 号：O561.3[理学—原子与分子物理]