| Autor: |
Bytautas, L., Matsunaga, N., Nagata, T., Gordon, M. S., Ruedenberg, K. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 11/28/2007, Vol. 127 Issue 20, p204301, 12p, 5 Charts, 7 Graphs |
| Abstrakt: |
The nonrelativistic, valence-shell-only-correlated ab initio potential energy curve of the F2 molecule, which was reported in the preceding paper, is complemented by determining the energy contributions that arise from the electron correlations that involve the core electrons as well as the contributions that are due to spin-orbit coupling and scalar relativistic effects. The dissociation curve rises rather steeply toward the energy of the dissociated atoms because, at larger distances, the atomic quadrupole-quadrupole repulsion and spin-orbit coupling counteract the attractive contributions from incipient covalent binding and correlation forces including dispersion. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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