Yu Chang-feng
Department of Physics, College of Science, Xi'an Polytechnic University, Xi'an 710048, China.
Guang Pu Xue Yu Guang Pu Fen Xi. 2012 Aug;32(8):2056-60.
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--homonuclear ground-state for neutral diatomic molecule Na2-X1 sigma g+, homonuclear excitation-state for neutral diatomic molecule C2-A1 pi(u), homonuclear ground-state for charged diatomic molecular ion He2+ -X2 sigma u+, homonuclear excitation-state for charged diatomic molecular ion N2+ -B2 sigma(u), heteronuclear ground-state for neutral diatomic molecule NaLi-X1 sigma g+, heteronuclear excitation-state neutral diatomic molecule BH-B1 sigma+, heteronuclear ground-state for charged diatomic molecular ion (BC)- -X3 pi, and heteronuclear excitation-state for charged diatomic molecular ion (CS)+ -A2 pi 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.
提出了一种构建解析势能函数的新方法，并由此得到了一种适用于中性双原子分子和带电双原子分子离子的解析势能函数。本文通过八种不同基本类型的双原子分子或离子的21个例子对该势能函数进行了检验，包括中性双原子分子Na₂ - X¹Σg⁺的同核基态、中性双原子分子C₂ - A¹Πu的同核激发态、带电双原子分子离子He₂⁺ - X²Σu⁺的同核基态、带电双原子分子离子N₂⁺ - B²Σu的同核激发态、中性双原子分子NaLi - X¹Σg⁺的异核基态、中性双原子分子BH - B¹Σ⁺的异核激发态、带电双原子分子离子(BC)⁻ - X³Π的异核基态以及带电双原子分子离子(CS)⁺ - A²Π等。将由该势能函数计算得到的分子振动能级的理论值与里德堡 - 克莱因 - 里斯（Rydberg - Klein - Rees，RKR）数据或实验数据进行了比较，结果表明，所有结果与RKR数据精确一致。
