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: JOUR
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
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_00219606_v123_n20_p_Melo2023-10-03T14:24:08Z Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation Melo, J.I. De Azúa, M.C.R. Peralta, J.E. Scuseria, G.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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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, 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 JOUR
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
url http://hdl.handle.net/20.500.12110/paper_00219606_v123_n20_p_Melo
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AT deazuamcr relativisticcalculationofindirectnmrspinspincouplingsusingthedouglaskrollhessapproximation
AT peraltaje relativisticcalculationofindirectnmrspinspincouplingsusingthedouglaskrollhessapproximation
AT scuseriage relativisticcalculationofindirectnmrspinspincouplingsusingthedouglaskrollhessapproximation
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