Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation

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We have employed the Douglas-Kroll-Hess approximation to derive the perturbative Hamiltonians involved in the calculation of NMR spin-spin couplings in molecules containing heavy elements. We have applied this two-component quasirelativistic approach using finite perturbation theory in combination w...

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Autores principales:	Melo, J.I., De Azúa, M.C.R., Peralta, J.E., Scuseria, G.E.
Formato:	Artículo publishedVersion
Publicado:	2005
Materias:	Density functional theory Douglas-Kroll-Hess approximation Heavy elements Quasirelativistic approach Approximation theory Hamiltonians Perturbation techniques Probability density function Nuclear magnetic resonance
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00219606_v123_n20_p_Melo https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v123_n20_p_Melo_oai
Aporte de:	Repositorio Digital de la Universidad de Buenos Aires (UBA) de Universidad de Buenos Aires

id	I28-R145-paper_00219606_v123_n20_p_Melo_oai
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spelling	I28-R145-paper_00219606_v123_n20_p_Melo_oai2024-08-16 Melo, J.I. De Azúa, M.C.R. Peralta, J.E. Scuseria, G.E. 2005 We have employed the Douglas-Kroll-Hess approximation to derive the perturbative Hamiltonians involved in the calculation of NMR spin-spin couplings in molecules containing heavy elements. We have applied this two-component quasirelativistic approach using finite perturbation theory in combination with a generalized Kohn-Sham code that includes the spin-orbit interaction self-consistently and works with Hartree-Fock and both pure and hybrid density functionals. We present numerical results for one-bond spin-spin couplings in the series of tetrahydrides C H4, Si H4, Ge H4, and Sn H4. Our two-component Hartree-Fock results are in good agreement with four-component Dirac-Hartree-Fock calculations, although a density-functional treatment better reproduces the available experimental data. © 2005 American Institute of Physics. Fil:Melo, J.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Peralta, J.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Scuseria, G.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. application/pdf http://hdl.handle.net/20.500.12110/paper_00219606_v123_n20_p_Melo info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar J Chem Phys 2005;123(20) Density functional theory Douglas-Kroll-Hess approximation Heavy elements Quasirelativistic approach Approximation theory Hamiltonians Perturbation techniques Probability density function Nuclear magnetic resonance Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v123_n20_p_Melo_oai
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-145
collection	Repositorio Digital de la Universidad de Buenos Aires (UBA)
topic	Density functional theory Douglas-Kroll-Hess approximation Heavy elements Quasirelativistic approach Approximation theory Hamiltonians Perturbation techniques Probability density function Nuclear magnetic resonance
spellingShingle	Density functional theory Douglas-Kroll-Hess approximation Heavy elements Quasirelativistic approach Approximation theory Hamiltonians Perturbation techniques Probability density function Nuclear magnetic resonance Melo, J.I. De Azúa, M.C.R. Peralta, J.E. Scuseria, G.E. Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation
topic_facet	Density functional theory Douglas-Kroll-Hess approximation Heavy elements Quasirelativistic approach Approximation theory Hamiltonians Perturbation techniques Probability density function Nuclear magnetic resonance
description	We have employed the Douglas-Kroll-Hess approximation to derive the perturbative Hamiltonians involved in the calculation of NMR spin-spin couplings in molecules containing heavy elements. We have applied this two-component quasirelativistic approach using finite perturbation theory in combination with a generalized Kohn-Sham code that includes the spin-orbit interaction self-consistently and works with Hartree-Fock and both pure and hybrid density functionals. We present numerical results for one-bond spin-spin couplings in the series of tetrahydrides C H4, Si H4, Ge H4, and Sn H4. Our two-component Hartree-Fock results are in good agreement with four-component Dirac-Hartree-Fock calculations, although a density-functional treatment better reproduces the available experimental data. © 2005 American Institute of Physics.
format	Artículo Artículo publishedVersion
author	Melo, J.I. De Azúa, M.C.R. Peralta, J.E. Scuseria, G.E.
author_facet	Melo, J.I. De Azúa, M.C.R. Peralta, J.E. Scuseria, G.E.
author_sort	Melo, J.I.
title	Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation
title_short	Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation
title_full	Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation
title_fullStr	Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation
title_full_unstemmed	Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation
title_sort	relativistic calculation of indirect nmr spin-spin couplings using the douglas-kroll-hess approximation
publishDate	2005
url	http://hdl.handle.net/20.500.12110/paper_00219606_v123_n20_p_Melo https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v123_n20_p_Melo_oai
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_version_	1809356782400700416

Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation

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