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Behavior of the hartree-fock energy at short internuclear distances
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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. doi:10.1002/qua.23043 ISSN 0020-7608.
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Official URL: http://dx.doi.org/10.1002/qua.23043
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 | ||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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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 | ||||
Dates: |
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Volume: | Vol.111 | ||||
Number: | No.13 | ||||
Page Range: | pp. 3324-3328 | ||||
DOI: | 10.1002/qua.23043 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Funder: | Deutscher Akademischer Austauschdienst (DAAD) |
Data sourced from Thomson Reuters' Web of Knowledge
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