On the behaviour of the Hartree-Fock energy at short internuclear distances

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Standard

On the behaviour of the Hartree-Fock energy at short internuclear distances. / Gilka, Natalie; Solovej, Jan Philip; Taylor, Peter R.

I: International Journal of Quantum Chemistry, Bind 111, Nr. 13, 2011, s. 3324-3328.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Gilka, N, Solovej, JP & Taylor, PR 2011, 'On the behaviour of the Hartree-Fock energy at short internuclear distances', International Journal of Quantum Chemistry, bind 111, nr. 13, s. 3324-3328. https://doi.org/10.1002/qua.23043

APA

Gilka, N., Solovej, J. P., & Taylor, P. R. (2011). On the behaviour of the Hartree-Fock energy at short internuclear distances. International Journal of Quantum Chemistry, 111(13), 3324-3328. https://doi.org/10.1002/qua.23043

Vancouver

Gilka N, Solovej JP, Taylor PR. On the behaviour of the Hartree-Fock energy at short internuclear distances. International Journal of Quantum Chemistry. 2011;111(13):3324-3328. https://doi.org/10.1002/qua.23043

Author

Gilka, Natalie ; Solovej, Jan Philip ; Taylor, Peter R. / On the behaviour of the Hartree-Fock energy at short internuclear distances. I: International Journal of Quantum Chemistry. 2011 ; Bind 111, Nr. 13. s. 3324-3328.

Bibtex

@article{5db9bfffd28b4a65a9f9c25030539002,
title = "On the behaviour of the Hartree-Fock energy at short internuclear distances",
abstract = "There are well-established mathematical relationships for the energy of a diatomic molecule (the exact energy, but also both the Hartree-Fock and Thomas-Fermi energies) in the limit of large nuclear charge of the atoms and small internuclear distances. We present calculated energies for a number of homonuclear diatomic molecules at short internuclear distances for numerical comparison with these established relationships. Intriguingly, they hold in practice for relatively small nuclear charges and for relatively long internuclear distances.",
author = "Natalie Gilka and Solovej, {Jan Philip} and Taylor, {Peter R.}",
year = "2011",
doi = "10.1002/qua.23043",
language = "English",
volume = "111",
pages = "3324--3328",
journal = "International Journal of Quantum Chemistry",
issn = "0020-7608",
publisher = "JohnWiley & Sons, Inc.",
number = "13",

}

RIS

TY - JOUR

T1 - On the behaviour of the Hartree-Fock energy at short internuclear distances

AU - Gilka, Natalie

AU - Solovej, Jan Philip

AU - Taylor, Peter R.

PY - 2011

Y1 - 2011

N2 - There are well-established mathematical relationships for the energy of a diatomic molecule (the exact energy, but also both the Hartree-Fock and Thomas-Fermi energies) in the limit of large nuclear charge of the atoms and small internuclear distances. We present calculated energies for a number of homonuclear diatomic molecules at short internuclear distances for numerical comparison with these established relationships. Intriguingly, they hold in practice for relatively small nuclear charges and for relatively long internuclear distances.

AB - There are well-established mathematical relationships for the energy of a diatomic molecule (the exact energy, but also both the Hartree-Fock and Thomas-Fermi energies) in the limit of large nuclear charge of the atoms and small internuclear distances. We present calculated energies for a number of homonuclear diatomic molecules at short internuclear distances for numerical comparison with these established relationships. Intriguingly, they hold in practice for relatively small nuclear charges and for relatively long internuclear distances.

U2 - 10.1002/qua.23043

DO - 10.1002/qua.23043

M3 - Journal article

VL - 111

SP - 3324

EP - 3328

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 13

ER -

ID: 32174516