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Chiappe, G.; Louis, E.; SanFabián, E.; Verges, J.A. "Hubbard Hamiltonian for the hydrogen molecule" (2007) Physical Review B - Condensed Matter and Materials Physics. 75(19)
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Abstract:

An attempt is made to derive the parameters of the Hubbard Hamiltonian for the hydrogen molecule from state-of-the-art quantum chemistry calculations of the ground and excited states of the neutral and singly ionized molecules (eight states altogether). Calculations are carried out for interatomic distances in the range 0.6-4.3 Å. The results clearly indicate that the on-site repulsion U is not enough to fit the ab initio energies and that it is necessary to incorporate the intersite repulsion (usually referred to as J). If J is ignored, the fitted on-site repulsion approaches the atomic value very slowly as the interatomic distance is increased, a clearly unphysical behavior. For finite J and at the equilibrium interatomic distance, the energies of the eight states mentioned above are reasonably fitted with an atomic orbital energy 0 ≈-24.6 eV, Coulomb interaction parameters U≈11.6 eV and J≈8.9 eV, and a hopping integral t≈7.9 eV. © 2007 The American Physical Society.

Registro:

Documento: Artículo
Título:Hubbard Hamiltonian for the hydrogen molecule
Autor:Chiappe, G.; Louis, E.; SanFabián, E.; Verges, J.A.
Filiación:Departamento de Física Aplicada, Unidad Asociada del Consejo Superior de Investigaciones Científicas, Universidad de Alicante, Alicante 03690, Spain
Departamento de Física J.J. Giambiagi, Facultad de Ciencias Exactas, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Departamento de Química Física, Unidad Asociada del Consejo Superior de Investigaciones Científicas, Universidad de Alicante, Alicante 03690, Spain
Departamento de Teoría de la Materia Condensada, Instituto de Ciencias de Materiales de Madrid (CSIC), Cantoblanco, Madrid 28049, Spain
Año:2007
Volumen:75
Número:19
DOI: http://dx.doi.org/10.1103/PhysRevB.75.195104
Título revista:Physical Review B - Condensed Matter and Materials Physics
Título revista abreviado:Phys. Rev. B Condens. Matter Mater. Phys.
ISSN:10980121
CODEN:PRBMD
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10980121_v75_n19_p_Chiappe

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Citas:

---------- APA ----------
Chiappe, G., Louis, E., SanFabián, E. & Verges, J.A. (2007) . Hubbard Hamiltonian for the hydrogen molecule. Physical Review B - Condensed Matter and Materials Physics, 75(19).
http://dx.doi.org/10.1103/PhysRevB.75.195104
---------- CHICAGO ----------
Chiappe, G., Louis, E., SanFabián, E., Verges, J.A. "Hubbard Hamiltonian for the hydrogen molecule" . Physical Review B - Condensed Matter and Materials Physics 75, no. 19 (2007).
http://dx.doi.org/10.1103/PhysRevB.75.195104
---------- MLA ----------
Chiappe, G., Louis, E., SanFabián, E., Verges, J.A. "Hubbard Hamiltonian for the hydrogen molecule" . Physical Review B - Condensed Matter and Materials Physics, vol. 75, no. 19, 2007.
http://dx.doi.org/10.1103/PhysRevB.75.195104
---------- VANCOUVER ----------
Chiappe, G., Louis, E., SanFabián, E., Verges, J.A. Hubbard Hamiltonian for the hydrogen molecule. Phys. Rev. B Condens. Matter Mater. Phys. 2007;75(19).
http://dx.doi.org/10.1103/PhysRevB.75.195104