OH分子基态(X^2Π)的结构与势能函数

Structure and potential energy function of the ground state (X^2Π) of OH

采用密度泛函理论的B3LYP方法和二次组态相互作用(QCISD(T))方法优化计算了OH分子基态(X2Π)的平衡结构、振动频率和离解能.根据原子分子反应静力学原理,导出了OH分子基态(X2Π)的合理离解极限,采用最小二乘法拟合Murrell-Sorbie函数得到了相应的势能函数和与该基态相对应的光谱常数(Be,αe,ωe和ωeχe),计算结果与实验数据符合得相当好.

The equilibrium structure, harmonic frequency and dissociation energy of the ground state of OH are calculated using density functional theory （B3LYP） method and quadratic CI method including single, double and triple substitutions （ QCISD （T））. Based on the theory of atomic and molecular statics, the reasonable dissociation limit for the ground state （X^2Ⅱ） of OH is derived. The potential energy curve and relevant optical constants of this state are obtained by least square fitting to the Murrell-Sorbie function. All calculation results are in good agreement with the experimental data.