中国物理B ›› 2015, Vol. 24 ›› Issue (12): 123101-123101.doi: 10.1088/1674-1056/24/12/123101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Influence of a strong magnetic field on the hydrogen molecular ion using B-spline-type basis-sets

张月霞, 张小龙   

  1. Department of Physics, Chongqing University, Chongqing 400044, China
  • 收稿日期:2015-07-18 修回日期:2015-08-19 出版日期:2015-12-05 发布日期:2015-12-05
  • 通讯作者: Zhang Yue-Xia E-mail:zyuex02@cqu.edu.cn
  • 基金资助:

    Project supported by the National Natural Science Foundation of China (Grant No. 11204389) and the Natural Science Foundation Project of Chongqing (Grant Nos. CSTC2012jjA50015 and CSTC2012jjA00012).

Influence of a strong magnetic field on the hydrogen molecular ion using B-spline-type basis-sets

Zhang Yue-Xia (张月霞), Zhang Xiao-Long (张小龙)   

  1. Department of Physics, Chongqing University, Chongqing 400044, China
  • Received:2015-07-18 Revised:2015-08-19 Online:2015-12-05 Published:2015-12-05
  • Contact: Zhang Yue-Xia E-mail:zyuex02@cqu.edu.cn
  • Supported by:

    Project supported by the National Natural Science Foundation of China (Grant No. 11204389) and the Natural Science Foundation Project of Chongqing (Grant Nos. CSTC2012jjA50015 and CSTC2012jjA00012).

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摘要：

As an improvement on our previous work [J. Phys. B: At. Mol. Opt. Phys. 45 085101 (2012)], an accurate method combining the spheroidal coordinates and B-spline basis is applied to study the ground state 1σg and low excited states 1σu, 1πg,u,1δg,u,2σg of the H2+ in magnetic fields ranging from 109 Gs (1 Gs=10-4 T) to 4.414×1013 Gs. Comparing the one-center method used in our previous work, the present method has a higher precision with a shorter computing time. Equilibrium distances of the states of the H2+ in strong magnetic fields were found to be accurate to 3～5 significant digits (s.d.) and the total energies 6～11 s.d., even for some antibonding state, such as 1πg, which is difficult for the one-center method to give reliable results while the field strength is B≥q1013 Gs. For the large disagreement in previous works, such as the equilibrium distances of the 1πg state at B=109 Gs, the present data may be used as a reference. Further, the potential energy curves (PECs) and the electronic probability density distributions (EPDDs) of the bound states 1σg, 1πu, 1δg and antibonding states 1σu, 1πg, 1δu for B=1, 10, 100, 1000 a.u. (atomic unit) are compared, so that the different influences of the magnetic fields on the chemical bonds of the bound states and antibonding states are discussed in detail.

关键词: magnetic field, B-spline, hydrogen molecular ion

Abstract:

As an improvement on our previous work [J. Phys. B: At. Mol. Opt. Phys. 45 085101 (2012)], an accurate method combining the spheroidal coordinates and B-spline basis is applied to study the ground state 1σg and low excited states 1σu, 1πg,u,1δg,u,2σg of the H2+ in magnetic fields ranging from 109 Gs (1 Gs=10-4 T) to 4.414×1013 Gs. Comparing the one-center method used in our previous work, the present method has a higher precision with a shorter computing time. Equilibrium distances of the states of the H2+ in strong magnetic fields were found to be accurate to 3～5 significant digits (s.d.) and the total energies 6～11 s.d., even for some antibonding state, such as 1πg, which is difficult for the one-center method to give reliable results while the field strength is B≥q1013 Gs. For the large disagreement in previous works, such as the equilibrium distances of the 1πg state at B=109 Gs, the present data may be used as a reference. Further, the potential energy curves (PECs) and the electronic probability density distributions (EPDDs) of the bound states 1σg, 1πu, 1δg and antibonding states 1σu, 1πg, 1δu for B=1, 10, 100, 1000 a.u. (atomic unit) are compared, so that the different influences of the magnetic fields on the chemical bonds of the bound states and antibonding states are discussed in detail.

Key words: magnetic field, B-spline, hydrogen molecular ion

中图分类号:  (Theory of electronic structure, electronic transitions, and chemical binding)

  • 31.10.+z
31.15.-p (Calculations and mathematical techniques in atomic and molecular physics) 31.15.ac (High-precision calculations for few-electron (or few-body) atomic systems)