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

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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 fiel...

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Autores principales:	Caputo, M.C., Ferraro, M.B., Lazzeretti, P.
Formato:	JOUR
Materias:	Magnetic multipoles Magnetic susceptibility Nonuniform magnetic field Nuclear magnetic shielding
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_1432881X_v94_n3_p155_Caputo
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_1432881X_v94_n3_p155_Caputo
record_format	dspace
spelling	todo:paper_1432881X_v94_n3_p155_Caputo2023-10-03T16:14:08Z Theoretical study of magnetic properties of ammonia molecule in nonuniform magnetic field Caputo, M.C. Ferraro, M.B. Lazzeretti, P. Magnetic multipoles Magnetic susceptibility Nonuniform magnetic field Nuclear magnetic shielding 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. 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_1432881X_v94_n3_p155_Caputo
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Magnetic multipoles Magnetic susceptibility Nonuniform magnetic field Nuclear magnetic shielding
spellingShingle	Magnetic multipoles Magnetic susceptibility Nonuniform magnetic field Nuclear magnetic shielding Caputo, M.C. Ferraro, M.B. Lazzeretti, P. Theoretical study of magnetic properties of ammonia molecule in nonuniform magnetic field
topic_facet	Magnetic multipoles Magnetic susceptibility Nonuniform magnetic field Nuclear magnetic shielding
description	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.
format	JOUR
author	Caputo, M.C. Ferraro, M.B. Lazzeretti, P.
author_facet	Caputo, M.C. Ferraro, M.B. Lazzeretti, P.
author_sort	Caputo, M.C.
title	Theoretical study of magnetic properties of ammonia molecule in nonuniform magnetic field
title_short	Theoretical study of magnetic properties of ammonia molecule in nonuniform magnetic field
title_full	Theoretical study of magnetic properties of ammonia molecule in nonuniform magnetic field
title_fullStr	Theoretical study of magnetic properties of ammonia molecule in nonuniform magnetic field
title_full_unstemmed	Theoretical study of magnetic properties of ammonia molecule in nonuniform magnetic field
title_sort	theoretical study of magnetic properties of ammonia molecule in nonuniform magnetic field
url	http://hdl.handle.net/20.500.12110/paper_1432881X_v94_n3_p155_Caputo
work_keys_str_mv	AT caputomc theoreticalstudyofmagneticpropertiesofammoniamoleculeinnonuniformmagneticfield AT ferraromb theoreticalstudyofmagneticpropertiesofammoniamoleculeinnonuniformmagneticfield AT lazzerettip theoreticalstudyofmagneticpropertiesofammoniamoleculeinnonuniformmagneticfield
_version_	1807324609186365440

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

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