中国物理B ›› 2005, Vol. 14 ›› Issue (2): 317-322.doi: 10.1088/1009-1963/14/2/017
朱正和1, 王藩侯2, 经福谦3, 杨传路4
Wang Fan-Hou (王藩侯)a, Yang Chuan-Lu (杨传路)b, Zhu Zheng-He (朱正和)c, Jing Fu-Qian (经福谦)d
摘要: A new analytical potential function for doubly charged diatomic ions is proposed as V(R)=(sum\limitsn=0 to k an Rn-1) exp (-ak+1R)+C/R, where an, ak+1 and C are parameters, and R is the nuclear distance. This function can be used to describe the potential curves for doubly charged diatomic ions with both potential minimum and maximum, or without any stationary point. As examples, potential functions of this form for ground states of BH2+, He22+ and HF2+ have been derived. The calculations using the theoretical method QCISD with basis set 6-311++G* have shown that the potential minimum of BH2+ is at Rmin=0.147nm, the maximum at Rmax=0.185nm, and ΔE=Emax-Emin=0.062 eV; for He22+Rmin=0.0736nm, R max =0.105nm, and ΔE= E max-E min=0.71 eV. It is found that the potential curve for HF2+ is one with a singly repulsive branch. The force constants and spectroscopic data for BH2+ and He22+ have also been worked out.
中图分类号: (Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)