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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 |
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ZHANG Yue-Xia, KANG Shuai, SHI Ting-Yun 2008 Chin. Phys. Lett. 25 3946-3949 |
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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
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| Keywords:
31.15.Ac
31.15.Ae
31.15.-p
31.15.Xv
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Received: 27 April 2008
Published: 25 October 2008
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| PACS: |
31.15.ac
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(High-precision calculations for few-electron (or few-body) atomic systems)
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31.15.ae
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(Electronic structure and bonding characteristics)
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31.15.-p
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(Calculations and mathematical techniques in atomic and molecular physics)
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31.15.xv
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(Molecular dynamics and other numerical methods)
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