The Library
Behavior of the hartree-fock energy at short internuclear distances
Tools
Tools
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 |
| 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) |
| 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. |
| URI: | http://wrap.warwick.ac.uk/id/eprint/38924 |
Data sourced from Thomson Reuters' Web of Knowledge
Actions (login required)
 |
View Item |
