Accurate diatomic curves for Ne2, Ar2, Kr2and Xe2form the extended Hartree–Fock approximate correlation energy model
- 1 January 1989
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 85 (12) , 1851-1875
- https://doi.org/10.1039/f29898501851
Abstract
The extended Hartree–Fock approximate correlation energy (EHFACE2) model described previously has been used to obtain accurate potential-energy curves for the rare-gas dimers Ne2, Ar2, Kr2 and Xe2. The potential-energy parameters have been determined from accurate ab initio SCF calculations, reliable estimates of dispersion energy coefficients and available experimental data on the second virial coefficients for the intert gases. For Kr2, the vibrational energy levels have also been used. The calculated second virial coefficients, transport properties and vibrational energy spacings are found to be in good agreement with experiment.Keywords
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