The importance of correlation effects in the calculation of the valence ionization energies of bis(π-allyl)nickel
- 1 January 1985
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Chemical Communications
- No. 12,p. 779-780
- https://doi.org/10.1039/c39850000779
Abstract
The calculation of the valence ionization energies of bis(π-allyl)nickel by an ab initio Green's function method yields an interpretation of the photoelectron spectrum of this molecule in good agreement with experiment, in contrast to that given by ΔS.C.F. calculations.Keywords
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