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2005 Volume 14 Issue 2
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Wang Fan-Hou, Yang Chuan-Lu, Zhu Zheng-He, Jing Fu-Qian. 2005: New analytical potential energy function for doubly charged diatomic molecules, Chinese Physics B, 14(2): 317-322.
Citation: Wang Fan-Hou, Yang Chuan-Lu, Zhu Zheng-He, Jing Fu-Qian. 2005: New analytical potential energy function for doubly charged diatomic molecules, Chinese Physics B, 14(2): 317-322.
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New analytical potential energy function for doubly charged diatomic molecules

  • Institute of Computational Physics, Yibin University, Yibin 644007, China

  • Yantai Normal University, Yantai 264000, China

  • Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610003, China

  • Southwest Institute of Fluid Physics, Mianyang 621900, China

  • Available Online: 28/02/2005
  • Fund Project: the Youth Science and Technology Foundation of Sichuan Province, China (Grant 03ZQ026-061)
  • A new analytical potential function for doubly charged diatomic ions is proposed as V(R)=(∑k n=0anRn-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, 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.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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New analytical potential energy function for doubly charged diatomic molecules

  • Available Online: 28/02/2005

Abstract: A new analytical potential function for doubly charged diatomic ions is proposed as V(R)=(∑k n=0anRn-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, 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.

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