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Pagola, G.I.; Caputo, M.C.; Ferraro, M.B.; Lazzeretti, P. "Calculation of the fourth-rank nuclear magnetic hypershielding of some small molecules" (2006) Physical Review A - Atomic, Molecular, and Optical Physics. 74(2)
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Abstract:

A computational scheme has been implemented to evaluate magnetic hypershielding at the nuclei of a molecule in the presence of an external spatially uniform, time-independent magnetic field, accounting for cubic response contributions via Rayleigh-Schrödinger perturbation theory. Numerical estimates have been obtained for hydrogen and heavier atoms in H2, HF, H2 O, N H3, and C H4 molecules at the coupled Hartree-Fock level of accuracy within the conventional common-origin approach. Gaugeless basis sets of increasing size and flexibility have been employed in a numerical test, to estimate the degree of convergence of theoretical tensor components. A further test for convergence has been carried out by evaluating properties for two different coordinate systems. © 2006 The American Physical Society.

Registro:

Documento: Artículo
Título:Calculation of the fourth-rank nuclear magnetic hypershielding of some small molecules
Autor:Pagola, G.I.; Caputo, M.C.; Ferraro, M.B.; Lazzeretti, P.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pabellón I, (1428) Buenos Aires, Argentina
Dipartimento di Chimica, Università Degli Studi di Modena e Reggio Emilia, Via Campi 183, 41100 Modena, Italy
Palabras clave:Convergence of numerical methods; Magnetic fields; Parameter estimation; Perturbation techniques; Tensors; Coordinate systems; Gaugeless basis sets; Nuclear magnetic hypershielding; Rayleigh-Schrodinger perturbation theory; Magnetic shielding
Año:2006
Volumen:74
Número:2
DOI: http://dx.doi.org/10.1103/PhysRevA.74.022509
Título revista:Physical Review A - Atomic, Molecular, and Optical Physics
Título revista abreviado:Phys Rev A
ISSN:10502947
CODEN:PLRAA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10502947_v74_n2_p_Pagola

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Citas:

---------- APA ----------
Pagola, G.I., Caputo, M.C., Ferraro, M.B. & Lazzeretti, P. (2006) . Calculation of the fourth-rank nuclear magnetic hypershielding of some small molecules. Physical Review A - Atomic, Molecular, and Optical Physics, 74(2).
http://dx.doi.org/10.1103/PhysRevA.74.022509
---------- CHICAGO ----------
Pagola, G.I., Caputo, M.C., Ferraro, M.B., Lazzeretti, P. "Calculation of the fourth-rank nuclear magnetic hypershielding of some small molecules" . Physical Review A - Atomic, Molecular, and Optical Physics 74, no. 2 (2006).
http://dx.doi.org/10.1103/PhysRevA.74.022509
---------- MLA ----------
Pagola, G.I., Caputo, M.C., Ferraro, M.B., Lazzeretti, P. "Calculation of the fourth-rank nuclear magnetic hypershielding of some small molecules" . Physical Review A - Atomic, Molecular, and Optical Physics, vol. 74, no. 2, 2006.
http://dx.doi.org/10.1103/PhysRevA.74.022509
---------- VANCOUVER ----------
Pagola, G.I., Caputo, M.C., Ferraro, M.B., Lazzeretti, P. Calculation of the fourth-rank nuclear magnetic hypershielding of some small molecules. Phys Rev A. 2006;74(2).
http://dx.doi.org/10.1103/PhysRevA.74.022509