First-order polarization propagator approach to nuclear spin–spin coupling tensors in SiH4 and AlH−4
- 1 January 1984
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 80 (1) , 315-318
- https://doi.org/10.1063/1.446446
Abstract
A first‐order polarization propagator approximation has been adopted to compute the full nuclear spin–spin coupling tensors 1J(X–H) and 2J(H–H) in SiH4 and AlH−4. The higher efficiency of the computational scheme related to the propagator formalism, with respect to the conventional coupled Hartree–Fock method, has been proved. The diamagnetic spin‐dipolar term has been found to provide a larger contribution than the Fermi‐spin‐dipolar cross term to the anisotropy of 1J(X–H). Spin‐dipolar contributions are negligible and the bulk of the average coupling is determined by the Fermi contact term.Keywords
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