Correlation energy difference models for first and second row hydrides
- 1 September 1976
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 65 (5) , 1932-1936
- https://doi.org/10.1063/1.433289
Abstract
Experimental measurements of electron affinities and intercombination splittings for first‐ and second‐row diatomic hydrides are used with accurate, near Hartree–Fock calculations to determine the change in electron correlation energy (δEcorr) on negative ion formation and intercombination excitation. Values of δEcorr for the diatomic processes are found to be nearly identical to δEcorr for the analogous united atom and separated atom processes. The results are interpreted in terms of the similarity between the π molecular orbitals of the diatomic and the p orbitals of the atomic species. The analysis is extended to some triatomic dihydrides for which the relevant experimental and theoretical data are available.Keywords
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