NMR 1J(HD) coupling in HD as a function of interatomic distance in the presence of an external magnetic field

A theoretical study has been made of the dependence of the 1J(HD) coupling in HD on the interatomic distance R in the presence of a static uniform magnetic field B0. The behaviour of all coupling terms arising from Ramsey's magnetic electron-nucleus interactions, Fermi-contact (FC), spin-dipola...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Vizioli, Celia Virginia, Ruiz de Azúa, Martín César
Publicado:	2000
Materias:	Approximation theory Chemical bonds Electrons Ground state Hamiltonians Magnetic fields Mathematical operators Nuclear magnetic resonance Perturbation techniques Diamagnetic spin orbital interactions Fermi contact Paramagnetic spin orbital interactions Ramsey magnetic electron-nucleus interaction Spin dipolar Hydrogen
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v98_n13_p891_Vizioli http://hdl.handle.net/20.500.12110/paper_00268976_v98_n13_p891_Vizioli
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_00268976_v98_n13_p891_Vizioli
record_format	dspace
spelling	paper:paper_00268976_v98_n13_p891_Vizioli2023-06-08T14:54:03Z NMR 1J(HD) coupling in HD as a function of interatomic distance in the presence of an external magnetic field Vizioli, Celia Virginia Ruiz de Azúa, Martín César Approximation theory Chemical bonds Electrons Ground state Hamiltonians Magnetic fields Mathematical operators Nuclear magnetic resonance Perturbation techniques Diamagnetic spin orbital interactions Fermi contact Paramagnetic spin orbital interactions Ramsey magnetic electron-nucleus interaction Spin dipolar Hydrogen A theoretical study has been made of the dependence of the 1J(HD) coupling in HD on the interatomic distance R in the presence of a static uniform magnetic field B0. The behaviour of all coupling terms arising from Ramsey's magnetic electron-nucleus interactions, Fermi-contact (FC), spin-dipolar (SD) and paramagnetic (PSO) and diamagnetic (DSO) spin-orbital interactions is analysed qualitatively for large R. It is concluded that the PSO, DSO and SD terms become negligibly small as R increases. Detailed calculations were carried out for the FC term following two different approaches: detailed full CI calculations within a non-perturbative approach; and explicit diagonalization of the Hamiltonian operator restricted to the subspace spanned by the 1Σg+ and the 3Σu+ states. Within the approximations considered, the FC term of 1J(HD) is found to be independent of B0 and to increase by several orders of magnitude, in agreement with previous results by Bacskay, G. B., 1995, Chem. Phys. Lett., 242, 507, until a critical distance R(B0) is reached, beyond which it almost vanishes. The quenching of the coupling at R(B0) is due to the splitting of the 3Σu+ state in the presence of the field B0. The stronger the field the shorter is R(B0). Fil:Vizioli, C.V. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ruiz De Azúa, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2000 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v98_n13_p891_Vizioli http://hdl.handle.net/20.500.12110/paper_00268976_v98_n13_p891_Vizioli
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Approximation theory Chemical bonds Electrons Ground state Hamiltonians Magnetic fields Mathematical operators Nuclear magnetic resonance Perturbation techniques Diamagnetic spin orbital interactions Fermi contact Paramagnetic spin orbital interactions Ramsey magnetic electron-nucleus interaction Spin dipolar Hydrogen
spellingShingle	Approximation theory Chemical bonds Electrons Ground state Hamiltonians Magnetic fields Mathematical operators Nuclear magnetic resonance Perturbation techniques Diamagnetic spin orbital interactions Fermi contact Paramagnetic spin orbital interactions Ramsey magnetic electron-nucleus interaction Spin dipolar Hydrogen Vizioli, Celia Virginia Ruiz de Azúa, Martín César NMR 1J(HD) coupling in HD as a function of interatomic distance in the presence of an external magnetic field
topic_facet	Approximation theory Chemical bonds Electrons Ground state Hamiltonians Magnetic fields Mathematical operators Nuclear magnetic resonance Perturbation techniques Diamagnetic spin orbital interactions Fermi contact Paramagnetic spin orbital interactions Ramsey magnetic electron-nucleus interaction Spin dipolar Hydrogen
description	A theoretical study has been made of the dependence of the 1J(HD) coupling in HD on the interatomic distance R in the presence of a static uniform magnetic field B0. The behaviour of all coupling terms arising from Ramsey's magnetic electron-nucleus interactions, Fermi-contact (FC), spin-dipolar (SD) and paramagnetic (PSO) and diamagnetic (DSO) spin-orbital interactions is analysed qualitatively for large R. It is concluded that the PSO, DSO and SD terms become negligibly small as R increases. Detailed calculations were carried out for the FC term following two different approaches: detailed full CI calculations within a non-perturbative approach; and explicit diagonalization of the Hamiltonian operator restricted to the subspace spanned by the 1Σg+ and the 3Σu+ states. Within the approximations considered, the FC term of 1J(HD) is found to be independent of B0 and to increase by several orders of magnitude, in agreement with previous results by Bacskay, G. B., 1995, Chem. Phys. Lett., 242, 507, until a critical distance R(B0) is reached, beyond which it almost vanishes. The quenching of the coupling at R(B0) is due to the splitting of the 3Σu+ state in the presence of the field B0. The stronger the field the shorter is R(B0).
author	Vizioli, Celia Virginia Ruiz de Azúa, Martín César
author_facet	Vizioli, Celia Virginia Ruiz de Azúa, Martín César
author_sort	Vizioli, Celia Virginia
title	NMR 1J(HD) coupling in HD as a function of interatomic distance in the presence of an external magnetic field
title_short	NMR 1J(HD) coupling in HD as a function of interatomic distance in the presence of an external magnetic field
title_full	NMR 1J(HD) coupling in HD as a function of interatomic distance in the presence of an external magnetic field
title_fullStr	NMR 1J(HD) coupling in HD as a function of interatomic distance in the presence of an external magnetic field
title_full_unstemmed	NMR 1J(HD) coupling in HD as a function of interatomic distance in the presence of an external magnetic field
title_sort	nmr 1j(hd) coupling in hd as a function of interatomic distance in the presence of an external magnetic field
publishDate	2000
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v98_n13_p891_Vizioli http://hdl.handle.net/20.500.12110/paper_00268976_v98_n13_p891_Vizioli
work_keys_str_mv	AT vizioliceliavirginia nmr1jhdcouplinginhdasafunctionofinteratomicdistanceinthepresenceofanexternalmagneticfield AT ruizdeazuamartincesar nmr1jhdcouplinginhdasafunctionofinteratomicdistanceinthepresenceofanexternalmagneticfield
_version_	1768545317317246976

NMR 1J(HD) coupling in HD as a function of interatomic distance in the presence of an external magnetic field

Ejemplares similares