New analytical potential energy function for doubly charged diatomic molecules

doi:10.1088/1009-1963/14/2/017

中国物理B ›› 2005, Vol. 14 ›› Issue (2): 317-322.doi: 10.1088/1009-1963/14/2/017

New analytical potential energy function for doubly charged diatomic molecules

朱正和¹, 王藩侯², 经福谦³, 杨传路⁴

(1)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610003, China; (2)Institute of Computational Physics, Yibin University, Yibin 644007, China; (3)Southwest Institute of Fluid Physics, Mianyang 621900, China; (4)Yantai Normal University, Yantai 264000, China

收稿日期:2004-06-08 修回日期:2004-11-01 出版日期:2005-03-02 发布日期:2005-03-02
基金资助:
Project supported by the Youth Science and Technology Foundation of Sichuan Province, China (Grant No 03ZQ026-061).

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

Received:2004-06-08 Revised:2004-11-01 Online:2005-03-02 Published:2005-03-02
Supported by:
Project supported by the Youth Science and Technology Foundation of Sichuan Province, China (Grant No 03ZQ026-061).

摘要/Abstract

摘要： A new analytical potential function for doubly charged diatomic ions is proposed as V(R)=(sum\limits_n=0 to k a_n R^n-1) exp (-a_k+1R)+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⁺, 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 R_min=0.147nm, the maximum at R_max=0.185nm, and ΔE=E_max-E_min=0.062 eV; for He₂²⁺R_min=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.

关键词: potential energy function, dication, dissociation limit, spectroscopic data

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 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⁺, 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 R_min=0.147nm, the maximum at R_max=0.185nm, and ΔE=E_max-E_min=0.062 eV; for He₂²⁺R_min=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.

Key words: potential energy function, dication, dissociation limit, spectroscopic data

中图分类号: (Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)

34.20.-b

33.20.Tp (Vibrational analysis) 33.15.Mt (Rotation, vibration, and vibration-rotation constants)

王藩侯, 杨传路, 朱正和, 经福谦. New analytical potential energy function for doubly charged diatomic molecules[J]. 中国物理B, 2005, 14(2): 317-322.

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[J]. Chinese Physics, 2005, 14(2): 317-322.

[1]	伍冬兰, 谭彬, 谢安东, 闫冰, 丁大军. Accurate calculation of the potential energy curve and spectroscopic parameters of X²Σ⁺ state of ¹²Mg¹H[J]. , 2015, 24(4): 43401-043401.
[2]	张路路, 高守宝, 孟庆田, 宋玉志. Accurate ab initio-based analytical potential energy function for S₂ (ã¹Δ_g) via extrapolation to the complete basis set limit[J]. 中国物理B, 2015, 24(1): 13101-013101.
[3]	廖建文, 杨传路. Potential energy curves and spectroscopic properties of X²Σ⁺ and A²Π states of ¹³C¹⁴N[J]. , 2014, 23(7): 73401-073401.
[4]	曹云斌, 杨传路, 王美山, 马晓光. Potential energy curve study on the ³Π electronic states of GaX (X=F, Cl, and Br) molecules[J]. Chin. Phys. B, 2013, 22(12): 123401-123401.
[5]	杨则金, 高清河, 李劲, 令狐荣锋, 郭云东, 程新路, 朱正和, 杨向东. The structure and the potential energy function of AlSO (C_S,X²A'')[J]. 中国物理B, 2011, 20(5): 53102-053102.
[6]	赵玉杰, 单晓斌, 盛六四, 王振亚, 张杰, 余春日. Synchrotron radiation VUV double photoionization of some small molecules[J]. 中国物理B, 2011, 20(4): 43201-043201.
[7]	徐国亮, 夏要争, 贾光瑞, 刘玉芳, 张现周. The theoretical study on the potential energy curve for X ³Δ state of TiO molecule[J]. 中国物理B, 2010, 19(9): 93102-093102.
[8]	童小菲, 杨传路, 肖静, 王美山, 马晓光. Theoretical study on the complexes of He, Ne and Ar[J]. 中国物理B, 2010, 19(12): 123102-123102.
[9]	罗文浪, 阮文, 张莉, 朱正和, 傅依备. The characteristics of O+HD (υ=0, j=0) reaction dynamics[J]. 中国物理B, 2009, 18(1): 167-173.
[10]	王建坤, 吴振森. Investigation of analytical potential energy function, harmonic frequency and vibrational levels for the X²∑⁺ and A²Ⅱ states of CN radical[J]. 中国物理B, 2008, 17(8): 2919-2924.
[11]	刘玉芳, 蒋利娟, 马恒, 孙金锋. The structure and the analytical potential energy function of NH₂ (X²B₁)[J]. 中国物理B, 2008, 17(6): 2085-2089.
[12]	徐国亮, 吕文静, 刘玉芳, 朱遵略, 张现周, 孙金锋. The theoretical study on the potential energy curves for X¹∑⁺, A¹∏ and C¹∑^- states of SiO molecule[J]. 中国物理B, 2008, 17(12): 4481-4484.
[13]	施德恒, 孙金锋, 朱遵略, 刘玉芳. Ab initio calculations on the a³∑⁺_u state properties of dimer ⁷Li₂[J]. 中国物理B, 2007, 16(9): 2701-2708.
[14]	刘玉芳, 李俊玉, 韩晓琴, 孙金锋. The molecular structure and the analytical potential energy function of S₂^- and S₃^-[J]. 中国物理B, 2007, 16(8): 2356-2360.
[15]	余本海, 施德恒, 孙金锋, 朱遵略, 刘玉芳, 杨向东. Ab initio calculation on accurate analytic potential energy functions and harmonic frequencies of c³∑⁺_g and B¹∏_u states of dimer ⁷Li₂[J]. 中国物理B, 2007, 16(8): 2371-2377.

New analytical potential energy function for doubly charged diatomic molecules

New analytical potential energy function for doubly charged diatomic molecules

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

Metrics

本文评价

推荐阅读 0