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

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 - 2011/11/5

Y1 - 2011/11/5

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

SN - 0020-7608

VL - 111

SP - 3324

EP - 3328

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 13

ER -