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

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...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Melo, Juan Ignacio, Peralta, Juan Ernesto, Scuseria, Gustavo E.
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:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v123_n20_p_Melo http://hdl.handle.net/20.500.12110/paper_00219606_v123_n20_p_Melo
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_00219606_v123_n20_p_Melo
record_format	dspace
spelling	paper:paper_00219606_v123_n20_p_Melo2023-06-08T14:44:09Z Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation Melo, Juan Ignacio Peralta, Juan Ernesto Scuseria, Gustavo E. Density functional theory Douglas-Kroll-Hess approximation Heavy elements Quasirelativistic approach Approximation theory Hamiltonians Perturbation techniques Probability density function Nuclear magnetic resonance 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. 2005 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v123_n20_p_Melo http://hdl.handle.net/20.500.12110/paper_00219606_v123_n20_p_Melo
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (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, Juan Ignacio Peralta, Juan Ernesto Scuseria, Gustavo 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.
author	Melo, Juan Ignacio Peralta, Juan Ernesto Scuseria, Gustavo E.
author_facet	Melo, Juan Ignacio Peralta, Juan Ernesto Scuseria, Gustavo E.
author_sort	Melo, Juan Ignacio
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	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v123_n20_p_Melo http://hdl.handle.net/20.500.12110/paper_00219606_v123_n20_p_Melo
work_keys_str_mv	AT melojuanignacio relativisticcalculationofindirectnmrspinspincouplingsusingthedouglaskrollhessapproximation AT peraltajuanernesto relativisticcalculationofindirectnmrspinspincouplingsusingthedouglaskrollhessapproximation AT scuseriagustavoe relativisticcalculationofindirectnmrspinspincouplingsusingthedouglaskrollhessapproximation
_version_	1768545632029507584

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

Ejemplares similares