Delocalized water and fluoride contributions to Dyson orbitals for electron detachment from the hydrated fluoride anion

Sylvio Canuto, Kaline Coutinho, Benedito J. C. Cabral, V. G. Zakrzewski & J.V. Ortiz
The experimental vertical electron detachment energy VEDE of aqueous fluoride, F− H2O , is approximately 9.8 eV, but spectral assignment is complicated by interference between F− 2p and H2O 1b1 orbitals. The electronic structure of F− H2O is analyzed with Monte Carlo and ab initio quantum-mechanical calculations. Electron-propagator calculations in the partial third-order approximation yield a VEDE of 9.4 eV. None of the Dyson orbitals corresponding to valence VEDEs consists primarily of F 2p functions....
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