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Behavior of the Hartree‐Fock energy at short internuclear distances
Author(s) -
Gilka Natalie,
Solovej Jan Philip,
Taylor Peter R.
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23043
Subject(s) - homonuclear molecule , diatomic molecule , hartree–fock method , atomic physics , chemistry , potential energy , physics , molecule , quantum mechanics
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. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111:3324–3328, 2011