New analytical potential energy function for doubly charged diatomic molecules
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
a Institute of Computational Physics, Yibin University, Yibin 644007, China; b Yantai Normal University, Yantai 264000, China; c Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610003, China; d Southwest Institute of Fluid Physics, Mianyang 621900, China
Abstract A new analytical potential function for doubly charged diatomic ions is proposed as $V(r)=(\sum_{n=0}^ka_nR^{n-1})\exp(-a_{k+1}R)+\frac{C}{R}$, 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, Rmax =0.105nm, and ΔE= Emax-Emin=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.
Received: 08 June 2004
Revised: 01 November 2004
Accepted manuscript online:
PACS:
34.20.-b
(Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)
(Rotation, vibration, and vibration-rotation constants)
Fund: Project supported by the Youth Science and Technology Foundation of Sichuan Province, China (Grant No 03ZQ026-061).
Cite this article:
Wang Fan-Hou (王藩侯), Yang Chuan-Lu (杨传路), Zhu Zheng-He (朱正和), Jing Fu-Qian (经福谦) New analytical potential energy function for doubly charged diatomic molecules 2005 Chinese Physics 14 317
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