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Spin-orbit corrections to the indirect nuclear spin-spin coupling constants in XH4 (X = C, Si, Ge, and Sn)

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Summary

Using the quadratic response function at theab initio SCF level of approximation we have calculated the relativistic corrections from the spin-orbit Hamiltonian,H SO, to the indirect nuclear spin-spin coupling constants of XH4 (X = C, Si, Ge, and Sn). We find that the spin-orbit contributions toJ X-H are small, amounting only to about 1% forJ Sn-H. For the geminal H-H coupling constants the relativistic corrections are numerically smaller than forJ X-H, but in some cases relatively larger compared to the actual magnitude ofJ H-H. We also investigate the use of an effective one-electron spin-orbit Hamiltonian rather than the fullH SO in the calculation of these corrections.

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Authors and Affiliations

  1. Department of Chemistry, Odense University, DK-5230, Odense M, Denmark

    Sheela Kirpekar, Hans Jørgen Aagaard Jensen & Jens Oddershede

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  1. Sheela Kirpekar
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  2. Hans Jørgen Aagaard Jensen
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  3. Jens Oddershede
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Kirpekar, S., Jensen, H.J.A. & Oddershede, J. Spin-orbit corrections to the indirect nuclear spin-spin coupling constants in XH4 (X = C, Si, Ge, and Sn). Theoret. Chim. Acta 95, 35–47 (1997). https://doi.org/10.1007/BF02329240

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  • DOI: https://doi.org/10.1007/BF02329240

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