Configuration interaction calculations of the satellite peaks in the X-ray photoelectron (ESCA) spectra of H2O, N2, CO, C3O2 and Ni(CO)4
- 1 January 1975
- 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. 71, 1369-1374
- https://doi.org/10.1039/f29757101369
Abstract
Configuration interaction calculations of the excited states of core hole ions observed as satellite structure in X-ray photoelectron (ESCA) spectra, are described. The wavefunctions for these excited states are expanded in configurations constructed from single excitations from the restricted Hartee–Fock core hole wavefunction. The results of these calculations are compared with the detailed satellite structure available for N2 and for the C(1s) hole state of CO, and with the more poorly resolved data for H2O, C3O2 and Ni(CO)4. We conclude that such calculations provide a promising method of interpreting these spectra.Keywords
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