关于解析势能函数的研究

Research on the analytic potential energy function

利用一种带相位因子的场方程,给出了适用于双原子分子或分子离子间相互作用的解析势能函数,通过调节相位因子可获得多种常见形态的势能曲线.利用该势能函数,计算给出了He2+分子离子电子基态X2Σ+6、LiH分子电子基态X′Σ+、N2分子电子激发态A3Σu+、Cu2分子、Cu2-分子离子等10多种双原子分子或分子离子的势能曲线,结果在较高的精度范围内与实验曲线相一致;同时计算出了H2分子和H2+分子离子的力常数,与实验测定值符合很好;其次,利用该势能函数给出了由微观参量表示的5种固体材料的杨氏模量的解析计算式.

By using a field equation with a phase factor, an universal analytic potential energy function applied to the interactions between diatomic moleculars or molion is derived, and from the potential energy function many common potential energy curves can be obtained by adjusting a phase factor. By using the potential energy function, the potential energy curves of electronic ground stateX^2∑^＋ of He2^＋ , electronic ground state X′∑^＋of^6LiH, electronic excited state A^3 ∑u^＋ of N2 ,Cu2 ,Cu2^- etc. are calculated, as a consequence, the computational curves are quite consistent with the experimental curves within the range of fairly high precision. Meanwhile, the force constants of H2 and H2^＋ are figured out and coincide with the experimental values completely. Finally, the analytic formula expressed by micro parameters for computing Young＇s modulus of five kinds of solid materials is given by using the potential energy function.