Accurate One-Centre Method for Hydrogen Molecule Ions in Strong Magnetic Field
ZHANG Yue-Xia1,2, KANG Shuai3, SHI Ting-Yun2
1Centre for Modern Physics and Department of Physics, Chongqing University, Chongqing 4000442State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 4300713Department of Physics and Information Engineering, Hunan Institute of Humanities, Science and Technology, Loudi 417000
Accurate One-Centre Method for Hydrogen Molecule Ions in Strong Magnetic Field
ZHANG Yue-Xia1,2, KANG Shuai3, SHI Ting-Yun2
1Centre for Modern Physics and Department of Physics, Chongqing University, Chongqing 4000442State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 4300713Department of Physics and Information Engineering, Hunan Institute of Humanities, Science and Technology, Loudi 417000
摘要An accurate one-centre method for the hydrogen molecule ion is tested. The slow convergence and singularities at the nuclear positions that are problems in the general one-centre method are solved well by employing the optimal radial and angular B-spline basis. Therefore, the accuracy of the one-centre method is improved observably. For the ground state of the H2+ in the free field, 7×10-8 accuracy is obtained, which rivals the best one-centre calculation before. As a test, the nuclear distances and the total energies of the 1σg,u, 1πu, 1δg,u and 2σg states of the H2+ for the magnetic field strength B=1a.u. are also obtained. Compared to other results, five-digit accuracy at least can be arrived even for the antibonding states 1σu and 1δu, whose equilibrium distances R is very large
Abstract：An accurate one-centre method for the hydrogen molecule ion is tested. The slow convergence and singularities at the nuclear positions that are problems in the general one-centre method are solved well by employing the optimal radial and angular B-spline basis. Therefore, the accuracy of the one-centre method is improved observably. For the ground state of the H2+ in the free field, 7×10-8 accuracy is obtained, which rivals the best one-centre calculation before. As a test, the nuclear distances and the total energies of the 1σg,u, 1πu, 1δg,u and 2σg states of the H2+ for the magnetic field strength B=1a.u. are also obtained. Compared to other results, five-digit accuracy at least can be arrived even for the antibonding states 1σu and 1δu, whose equilibrium distances R is very large
ZHANG Yue-Xia;KANG Shuai;SHI Ting-Yun. Accurate One-Centre Method for Hydrogen Molecule Ions in Strong Magnetic Field[J]. 中国物理快报, 2008, 25(11): 3946-3949.
ZHANG Yue-Xia, KANG Shuai, SHI Ting-Yun. Accurate One-Centre Method for Hydrogen Molecule Ions in Strong Magnetic Field. Chin. Phys. Lett., 2008, 25(11): 3946-3949.
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2008, Vol. 25 
