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...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_01661280_v305_nC_p89_Caputo |
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todo:paper_01661280_v305_nC_p89_Caputo2023-10-03T15:03:21Z Theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields Caputo, M.C. Ferraro, M.B. Lazzeretti, P. Malagoli, M. Zanasi, R. 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. Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01661280_v305_nC_p89_Caputo |
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Universidad de Buenos Aires |
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I-28 |
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R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| description |
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. |
| format |
JOUR |
| author |
Caputo, M.C. Ferraro, M.B. Lazzeretti, P. Malagoli, M. Zanasi, R. |
| spellingShingle |
Caputo, M.C. Ferraro, M.B. Lazzeretti, P. Malagoli, M. Zanasi, R. Theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields |
| author_facet |
Caputo, M.C. Ferraro, M.B. Lazzeretti, P. Malagoli, M. Zanasi, R. |
| author_sort |
Caputo, M.C. |
| title |
Theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields |
| title_short |
Theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields |
| title_full |
Theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields |
| title_fullStr |
Theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields |
| title_full_unstemmed |
Theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields |
| title_sort |
theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields |
| url |
http://hdl.handle.net/20.500.12110/paper_01661280_v305_nC_p89_Caputo |
| work_keys_str_mv |
AT caputomc theoreticalstudyofthemagneticpropertiesofwatermoleculesinnonuniformmagneticfields AT ferraromb theoreticalstudyofthemagneticpropertiesofwatermoleculesinnonuniformmagneticfields AT lazzerettip theoreticalstudyofthemagneticpropertiesofwatermoleculesinnonuniformmagneticfields AT malagolim theoreticalstudyofthemagneticpropertiesofwatermoleculesinnonuniformmagneticfields AT zanasir theoreticalstudyofthemagneticpropertiesofwatermoleculesinnonuniformmagneticfields |
| _version_ |
1807317830290374656 |