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B-spline one-center method for molecular Hartree–Fock calculations

Authors

  • Shi-Lin Hu,

    1. State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan, People's Republic of China
    2. University of Chinese Academy of Sciences, Beijing, People's Republic of China
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  • Zeng-Xiu Zhao,

    Corresponding author
    1. Department of Physics, National University of Defense Technology, Changsha, People's Republic of China
    • E-mail: tyshi@wipm.ac.cn

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  • Ting-Yun Shi

    Corresponding author
    1. State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan, People's Republic of China
    • E-mail: tyshi@wipm.ac.cn

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Abstract

We introduce one-center method in spherical coordinates to carry out Hartree–Fock calculations. Both the radial wave function and the angular wave function are expanded by B-splines to deal with electron-nucleus cusps, which results in the improved convergence for several typical closed-shell diatomic molecules with moderate basis numbers. B-splines could represent both the bound state and continuum state wave functions properly, and the present approach has been applied to investigate the ionization dynamics for H2 in the intense laser field adopting single-active-electron model. © 2013 Wiley Periodicals, Inc.

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