New analytical potential energy function for doubly charged diatomic molecules

作者：Wang FH^*; Yang CL; Zhu ZH; Jing FQ

来源：Chinese Physics, 2005, 14(2): 317-322.

• potential energy function
• dication
• dissociation limit
• spectroscopic data

A new analytical potential function for doubly charged diatomic ions is proposed as
V(R) = (Sigma(n=0)(k)R(n-1))exp(-a(k+1)R)+(C)/(R),
where a(n), a(k+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+, He-2(2+) 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 R-min=0.147nm, the maximum at R-max=0.185nm, and DeltaE = E-max - E-min=0.062 eV; for He-2(2+) R-min=0.0736nm, R-max=0.105nm, and DeltaE = 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 He-2(2+) have also been worked out.

• 出版日期2005-2
• 单位宜宾学院; 四川大学; 中国工程物理研究院流体物理研究所