Configuration interaction calculations of the satellite peaks associated with C l s ionization of carbon monoxide
- 15 June 1977
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 66 (12) , 5447-5452
- https://doi.org/10.1063/1.433918
Abstract
Large scale configuration interaction calculations of the first five 2Σ+ carbon 1s core hole states of CO are described. Configuration selection, by means of perturbation theory, from ≳30 000 bonded functions yields final transition energies in good agreement with experiment. The inadequacy of a CI expansion including only singly excited configurations from the RHF reference configuration, is shown. A small CI expansion, using selected configurations, yields calculated intensities sufficiently accurate to allow an assignment of the experimental spectrum which is not possible from the calculated transition energies alone.This publication has 50 references indexed in Scilit:
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