Gilka, Natalie, Solovej, Jan Philip and Taylor, Peter R. (Peter Robert). (2011) Behavior of the hartree-fock energy at short internuclear distances. International Journal of Quantum Chemistry, Vol.111 (No.13). pp. 3324-3328. ISSN 0020-7608

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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.

Item Type:	Journal Article
Subjects:	Q Science > QC Physics Q Science > QD Chemistry
Divisions:	Faculty of Science > Chemistry Faculty of Science > Centre for Scientific Computing
Library of Congress Subject Headings (LCSH):	Hartree-Fock approximation, Diatomic molecules, Gaussian basis sets (Quantum mechanics), Thomas-Fermi theory
Journal or Publication Title:	International Journal of Quantum Chemistry
Publisher:	John Wiley & Sons
ISSN:	0020-7608
Official Date:	5 November 2011
Volume:	Vol.111
Number:	No.13
Page Range:	pp. 3324-3328
Identification Number:	10.1002/qua.23043
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
Funder:	Deutscher Akademischer Austauschdienst (DAAD)
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URI:	http://wrap.warwick.ac.uk/id/eprint/38924

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