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<sup> - </sup><sub>4</sub>. 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.
First-order polarization propagator approach to nuclear spin-spin coupling tensors in SiH_4 and AlH_4- / Lazzeretti, Paolo; E., Rossi; R., Zanasi. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 80:(1984), pp. 315-318.
First-order polarization propagator approach to nuclear spin-spin coupling tensors in SiH_4 and AlH_4-.
LAZZERETTI, Paolo;
1984
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.
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