一种基于余弦函数的普适性双原子分子解析势能函数

A novel analytic potential function applied to diatomic molecules based on cosine function

提出了一种构造解析势能函数的新方法,得到了一种既适用于中性双原子分子又适用于带电双原子分子离子的解析势能函数.用8种基本类型的双原子分子,即同核中性基态双原子分子H2-X1∑+g,同核中性激发态双原子分子C2-d1∑+u,同核带电基态双原子分子离子O+2-X2∏g,同核带电激发态双原子分子离子N+2-B2∑+u,异核中性基态双原子分子PuO-X1∑+g,异核中性激发态双原子分子PbS-A1∑+,异核带电基态双原子分子离子(BC)--X3∏,异核带电激发态双原子分子离子CS+-A2∏共25个算例对势能函数进行了验证,并与RKR(Rydberg-Klein-Rees)等实验数据进行了比较,计算结果与RKR数据相符性好.

A new method on constructing analytical potential energy functions is presented ,and an analytical po-tential energy function applied to both neutral diatomic molecules and charged diatomic molecular ions is ob-tained .The potential energy function is examined by 25 examples of eight different basic kinds of diatomic mole-cules or ions ,namely homonuclear ground-state for neutral diatomic molecules H 2-X1 ∑ +g ,homonuclear excita-tion-state for neutral diatomic molecule C 2-d1 ∑ +u ,homonuclear ground-state for charged diatomic molecules O +2-X2 ∏ g ,homonuclear excitation-state for charged diatomic molecules N +2-B2 ∑ +u ,heternuclear ground-state for neutral diatomic molecules PuO-X1 ∑ +g ,heternuclear excitation-state neutral diatomic molecular ion PbS-A1 ∑ + , heternuclear ground-state for charged diatomic molecules (BC )-X3 ∏ ,heternuclear excitation-state for charged diatomic molecules CS +-A2 ∏ ,etc .T he theoretical values of the vibrational energy level of molecules calculated by the potential energy function are compared with RKR (Rydberg-Klein-Rees)or experimental data .As a conse-quence ,all the results are in high-precision consistent with RKR data .