Ab initio study of some phenomena associated with core electron ionization
- 1 January 1976
- 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. 72, 383-387
- https://doi.org/10.1039/f29767200383
Abstract
Ab initio LCAO MO SCF calculations have been carried out on a series of carbon containing molecules and their associated core-ionized and equivalent-core species. The energies of core exchange as defined by the equivalent cores approximation are calculated and discussed. Results from different basis sets are compared.Keywords
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