Spin Orbit Coupling Constants in Simple Diatomic Molecules

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  • Ishiguro Eiichi
    Solid State and Molecular Theory Group, Massachusetts Institute of Technology Department of Physics, Ochanomizu University
  • Kobori Michiko
    Research Institute for Fundamental Physics, Kyoto University

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Spin orbit coupling constant is calculated for various diatomic molecules. SCF MO theory is adopted. Two-center integrals are neglected except the overlap integral. One-center integrals are estimated from atomic ζn,l. The agreement with experiment is excellent. Correlation between the electro-negativity difference and the coupling constant is pointed out. As an application of the theory, electronic structures of the ground state and the lower excited states of the O2+ molecule are discussed.

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