The effect of intra-molecular electric fields on molecular ionization potentials
- 1 January 1969
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 17 (1) , 49-56
- https://doi.org/10.1080/00268976900100771
Abstract
An analysis of the parameters used in the molecular orbital theory of ionization potentials shows that contributions from local dipoles need to be introduced into the theory. Physical arguments also suggest that the effect of induced dipoles should be considered and this can be done in the form of a correction to Koopmans' theorem. The theory is applied to some halogen substituted ethylenes and the calculated ionization potentials are in good agreement with the experimental values. In particular many inner ionization potentials can be positively identified.Keywords
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