Theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields
The interaction Hamiltonian within the Bloch gauge for the potentials of the electromagnetic field has been used to define electromagnetic multipole moment operators and operators for the magnetic field of electrons acting on the nuclei of a molecule. Perturbation theory has been applied to evaluate...
| Autores principales: | , |
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| Publicado: |
1994
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v305_nC_p89_Caputo http://hdl.handle.net/20.500.12110/paper_01661280_v305_nC_p89_Caputo |
| Aporte de: |
| Sumario: | The interaction Hamiltonian within the Bloch gauge for the potentials of the electromagnetic field has been used to define electromagnetic multipole moment operators and operators for the magnetic field of electrons acting on the nuclei of a molecule. 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 defined to describe the contributions arising in non-uniform magnetic fields, and their origin dependence has been analyzed. Extended numerical tests on the water molecule in a static, non-uniform magnetic field have been carried out, using the random-phase approximation within the framework of accurate Hartree-Fock zero-order wavefunctions. © 1994. |
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