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