Contributions to magnetic susceptibility and magnetic shielding of the nuclei, arising from electronic magnetic-quadrupole moments interacting with a magnetic field with a spatially uniform gradient, have been determined for a methane molecule, by a large-basis-set calculations within the random-phase approximation. The Hartree-Fock limit of accuracy has been achieved and the quality of the calculations has been confirmed via tests based on sum rules for the origin dependence of the response properties.
THEORETICAL-STUDY OF THE MAGNETIC-PROPERTIES OF A METHANE MOLECULE IN A NONUNIFORM MAGNETIC-FIELD / Caputo, Mc; Ferraro, Mb; Lazzeretti, Paolo; Malagoli, M; Zanasi, Roberto. - In: PHYSICAL REVIEW A. - ISSN 1050-2947. - STAMPA. - 49:(1994), pp. 3445-3449.
THEORETICAL-STUDY OF THE MAGNETIC-PROPERTIES OF A METHANE MOLECULE IN A NONUNIFORM MAGNETIC-FIELD
LAZZERETTI, Paolo;
1994
Abstract
Contributions to magnetic susceptibility and magnetic shielding of the nuclei, arising from electronic magnetic-quadrupole moments interacting with a magnetic field with a spatially uniform gradient, have been determined for a methane molecule, by a large-basis-set calculations within the random-phase approximation. The Hartree-Fock limit of accuracy has been achieved and the quality of the calculations has been confirmed via tests based on sum rules for the origin dependence of the response properties.
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