Semi-empirical molecular orbital energy levels of XeF4
- 1 January 1966
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 11 (1) , 85-92
- https://doi.org/10.1080/00268976600100881
Abstract
Using recently published analytical SCF wave functions for xenon, the one-electron molecular orbital energies of xenon tetrafluoride have been re-determined in the Wolfsberg-Helmholz semi-empirical approximation. Unlike similar previous investigations, the present study takes into consideration ligand-ligand overlap, and uses the recently proposed reciprocal mean for the semi-empirical evaluation of the resonance integrals. The outcome of the study fits remarkably well with the observed electronic transitions in the far u.v. spectrum of XeF4.Keywords
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