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Abstract:

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.

Registro:

Documento: Artículo
Título:Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation
Autor:Melo, J.I.; De Azúa, M.C.R.; Peralta, J.E.; Scuseria, G.E.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pabellón 1, 1428 Buenos Aires, Argentina
Department of Chemistry, Rice University, Houston, TX 77005-1892, United States
Palabras clave:Density functional theory; Douglas-Kroll-Hess approximation; Heavy elements; Quasirelativistic approach; Approximation theory; Hamiltonians; Perturbation techniques; Probability density function; Nuclear magnetic resonance
Año:2005
Volumen:123
Número:20
DOI: http://dx.doi.org/10.1063/1.2133730
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
PDF:https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v123_n20_p_Melo.pdf
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v123_n20_p_Melo

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Citas:

---------- APA ----------
Melo, J.I., De Azúa, M.C.R., Peralta, J.E. & Scuseria, G.E. (2005) . Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation. Journal of Chemical Physics, 123(20).
http://dx.doi.org/10.1063/1.2133730
---------- CHICAGO ----------
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" . Journal of Chemical Physics 123, no. 20 (2005).
http://dx.doi.org/10.1063/1.2133730
---------- MLA ----------
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" . Journal of Chemical Physics, vol. 123, no. 20, 2005.
http://dx.doi.org/10.1063/1.2133730
---------- VANCOUVER ----------
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. J Chem Phys. 2005;123(20).
http://dx.doi.org/10.1063/1.2133730