The Library

Behavior of the hartree-fock energy at short internuclear distances

Tools

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

Full text not available from this repository.

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

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

Dates:

Date	Event
5 November 2011	Published

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)

References:

1. Lieb, E. H.; Simon, B. Adv Math 1977, 23, 22.
2. Lieb, E. H. Rev Mod Phys 1981, 53, 603.
3. Solovej, J. P.; Østergaard Sørensen, T.; Spitzer, W. L. Comm
Pure Appl Math 2010, 63, 39.
4. Østergaard Sørensen, T. J Math Phys 2005, 46, 052307.
5. Roos B. O. Adv Chem Phys 1987, 69, 399.
6. Dunning, T. H. J Chem Phys 1989, 90, 1007.
7. Woon, D. E.; Dunning, T. H. J Chem Phys 1995, 103, 4572.
8. Corongiu, G.; Clementi, E. J Phys Chem A 2009, 113,
14791.
9. Corongiu, G.; Clementi, E. J Chem Phys 2009, 131, 184306.
10. Dalton, a molecular electronic structure program, Release
2.0 (2005), Available at http://www.kjemi.uio.no/software/
dalton/dalton.html.
11. Huber, K. P.; Herzberg, G. Constants of Diatomic Molecules;
Van Nostrand Reinhold: New York, 1979.