Accurate calculations of the helium atom in magnetic fields

doi:10.1088/1674-1056/19/11/113102

中国物理B ›› 2010, Vol. 19 ›› Issue (11): 113102-113203.doi: 10.1088/1674-1056/19/11/113102

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Accurate calculations of the helium atom in magnetic fields

赵继军, 王晓峰, 乔豪学

Department of Physics, Wuhan University, Wuhan 430072, China

收稿日期:2010-06-09 修回日期:2010-07-02 出版日期:2010-11-15 发布日期:2010-11-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 10874133).

Accurate calculations of the helium atom in magnetic fields

Zhao Ji-Jun(赵继军), Wang Xiao-Feng(王晓峰), and Qiao Hao-Xue(乔豪学)^†

Department of Physics, Wuhan University, Wuhan 430072, China

Received:2010-06-09 Revised:2010-07-02 Online:2010-11-15 Published:2010-11-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 10874133).

摘要/Abstract

摘要： The 1¹0⁺, 1¹(-1)⁺and 1¹(-2)⁺ states of the helium atom in the magnetic field regime between 0 and 100 a.u. are studied using a full configuration-interaction (CI) approach. The total energies, derivatives of the total energy with respect to the magnetic field and ionisation energies are calculated with Hylleraas-like functions in spherical coordinates in low to intermediate fields and Hylleraas--Gaussian functions in cylindrical coordinates in intermediate to high fields, respectively. In intermediate fields, the total energies and ionisation energies are determined in terms of Hermite interpolation, based on the results obtained with the two above-mentioned basis functions. Calculations show that the current method can produce lower total energies and larger ionisation energies, and make the two ionisation energy curves obtained with the two above-mentioned basis functions join smoothly in intermediate fields. Comparisons are also made with previous works.

Abstract: The 1¹0⁺, 1¹(-1)⁺and 1¹(-2)⁺ states of the helium atom in the magnetic field regime between 0 and 100 a.u. are studied using a full configuration-interaction (CI) approach. The total energies, derivatives of the total energy with respect to the magnetic field and ionisation energies are calculated with Hylleraas-like functions in spherical coordinates in low to intermediate fields and Hylleraas–Gaussian functions in cylindrical coordinates in intermediate to high fields, respectively. In intermediate fields, the total energies and ionisation energies are determined in terms of Hermite interpolation, based on the results obtained with the two above-mentioned basis functions. Calculations show that the current method can produce lower total energies and larger ionisation energies, and make the two ionisation energy curves obtained with the two above-mentioned basis functions join smoothly in intermediate fields. Comparisons are also made with previous works.

Key words: strong magnetic field, helium atom, total energy, ionisation energy

中图分类号: (Calculations and mathematical techniques in atomic and molecular physics)

31.15.-p

31.15.ve (Electron correlation calculations for atoms and ions: ground state) 31.15.vj (Electron correlation calculations for atoms and ions: excited states)

赵继军, 王晓峰, 乔豪学. Accurate calculations of the helium atom in magnetic fields[J]. 中国物理B, 2010, 19(11): 113102-113203.

Zhao Ji-Jun(赵继军), Wang Xiao-Feng(王晓峰), and Qiao Hao-Xue(乔豪学). Accurate calculations of the helium atom in magnetic fields[J]. Chin. Phys. B, 2010, 19(11): 113102-113203.

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Accurate calculations of the helium atom in magnetic fields

Accurate calculations of the helium atom in magnetic fields

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