The exchange energy between neon atoms
- 1 April 1974
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 27 (4) , 873-878
- https://doi.org/10.1080/00268977400100791
Abstract
The exchange energy of Ne2 is calculated from an antisymmetrized product of Ne SCF wave functions in the range 4–8 bohr. Taking the best SCF orbitals (near Hartree-Fock) as standard, the single Slater basis gives energies that are considerably different in this range, and even the double-zeta basis gives energies that differ by a factor of five at the upper limit of the range. A combination of the best Clementi energy with the multipolar expression for the dispersion energy (up to R -10) gives a potential curve in good agreement with that deduced from experimental dataKeywords
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