Hubbard Hamiltonian for the hydrogen molecule

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 d...

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Publicado: 2007
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10980121_v75_n19_p_Chiappe
http://hdl.handle.net/20.500.12110/paper_10980121_v75_n19_p_Chiappe
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paper:paper_10980121_v75_n19_p_Chiappe2023-06-08T16:07:35Z Hubbard Hamiltonian for the hydrogen molecule 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. 2007 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10980121_v75_n19_p_Chiappe http://hdl.handle.net/20.500.12110/paper_10980121_v75_n19_p_Chiappe
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description 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.
title Hubbard Hamiltonian for the hydrogen molecule
spellingShingle Hubbard Hamiltonian for the hydrogen molecule
title_short Hubbard Hamiltonian for the hydrogen molecule
title_full Hubbard Hamiltonian for the hydrogen molecule
title_fullStr Hubbard Hamiltonian for the hydrogen molecule
title_full_unstemmed Hubbard Hamiltonian for the hydrogen molecule
title_sort hubbard hamiltonian for the hydrogen molecule
publishDate 2007
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10980121_v75_n19_p_Chiappe
http://hdl.handle.net/20.500.12110/paper_10980121_v75_n19_p_Chiappe
_version_ 1768544052021559296

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