提出了一种构造解析势能函数的新方法,由此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.本文用八种基本类型的双原子分子——同核中性基态双原子分子Na2-X1∑+g,同核中性激发态双原子分子C2-A1∏u,同核带电基态双原子分子离子He+2-X2∑+u,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NaLi-X1∑+g,异核中性激发态双原子分子BH-B1∑+,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∏等共21个算例对势能函数进行了验证并与RKR(Rydberg-Klein-Rees)实验数据进行了比较,计算结果与RKR数据符合很好.%A new method on constructing analytical potential energy functions is presented, and from this a analytical potential energy function applied to both neutral diatomic molecules and charged diatomic molecular ions is obtained. In this paper, the potential energy function is examined by 21 examples of eight different basic kinds of diatomic molecules or ions-homonuclearrnground-state for neutral diatomic molecule Na2-X1Σ8+ , homonuclear excitation-state for neutral diatomic molecule C2-A1Ⅱu, homonuclear ground-state for charged diatomic molecular ion He2+-X2Σ8+, homonuclear excitation-state for charged diatomic molecular ion Nz+ -B2.Σu+ , heteronuclear ground-state for neutral diatomic molecule NaLi-X1Σ8+ , heteronuclear excitation-state neutral diatomic molecule BH-B1Σ+, heteronuclear ground-state for charged diatomic molecular ion (BC)‐-X3Ⅱ, and heteronuclear excitation-state for charged diatomic molecular ion (CS)+-A2Ⅱ etc. The 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, and as a consequence, all the results are precisely consistent with RKR data.
展开▼
