The interaction Hamiltonian within the Bloch gauge for the potentials of the electromagnetic field has been usedto define electromagnetic multipole moment operators and operators for the magnetic field of electrons acting onthe nuclei of a molecule. Perturbation theory has been applied to evaluate the induced electronic moments andmagnetic field at the nuclei. Multipole magnetic susceptibility and nuclear magnetic shielding tensors have beendefined to describe the contributions arising in non-uniform magnetic fields, and their origin dependence has beenanalyzed. Extended numerical tests on the water molecule in a static, non-unifo~ magnetjc field have been carriedout, using the random-phase approximation within the framework of accurate Hartree-Fock zero-orderwavefunctions.
Theoretical study of the magnetic properties of water molecule in non-uniform magnetic field / M. C., Caputo; M. B., Ferraro; Lazzeretti, Paolo; M., Malagoli; R., Zanasi. - In: JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM. - ISSN 0166-1280. - STAMPA. - 305:(1994), pp. 89-99.
Theoretical study of the magnetic properties of water molecule in non-uniform magnetic field
LAZZERETTI, Paolo;
1994
Abstract
The interaction Hamiltonian within the Bloch gauge for the potentials of the electromagnetic field has been usedto define electromagnetic multipole moment operators and operators for the magnetic field of electrons acting onthe nuclei of a molecule. Perturbation theory has been applied to evaluate the induced electronic moments andmagnetic field at the nuclei. Multipole magnetic susceptibility and nuclear magnetic shielding tensors have beendefined to describe the contributions arising in non-uniform magnetic fields, and their origin dependence has beenanalyzed. Extended numerical tests on the water molecule in a static, non-unifo~ magnetjc field have been carriedout, using the random-phase approximation within the framework of accurate Hartree-Fock zero-orderwavefunctions.
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