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Theoretica chimica acta

, Volume 94, Issue 3, pp 155–176 | Cite as

Theoretical study of magnetic properties of ammonia molecule in nonuniform magnetic field

  • M. C. Caputo
  • M. B. Ferraro
  • P. Lazzeretti
Article

Abstract

The interaction Hamiltonian within the Bloch gauge for the potentials of the electromagnetic field has been used to define magnetic multipole moment operators and operators for the magnetic field of electrons acting on the nuclei of a molecule in the presence of nonhomogeneous external magnetic field. Perturbation theory has been applied to evaluate the induced electronic moments and magnetic field at the nuclei. Multipole magnetic susceptibility and nuclear magnetic shielding tensors have been introduced to describe the contributions arising in nonuniform fields, and their origin dependence has been analyzed. Extended numerical tests on the ammonia molecule in a static, nonuniform magnetic field have been carried out, using the random-phase approximation within the framework of accurate Hartree-Fock zero-order wavefunctions, and allowing for both angular momentum and torque formalisms in the calculation of paramagnetic contributions.

Key words

Nonuniform magnetic field Magnetic multipoles Magnetic susceptibility Nuclear magnetic shielding 

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Copyright information

© Springer-Verlag 1996

Authors and Affiliations

  • M. C. Caputo
    • 1
  • M. B. Ferraro
    • 1
  • P. Lazzeretti
    • 2
  1. 1.Departamento de Física, F.C.E.y N.Universidad de Buenos Aires (1428) Ciudad UniversitariaBuenos AiresArgentina
  2. 2.Departimento di ChimicaUniversità degli StudiModenaItaly

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