Now showing items 1-3 of 3
Delocalized water and fluoride contributions to Dyson orbitals for electron detachment from the hydrated fluoride anion
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 ...
Assessment of transition operator reference states in electron propagator calculations
The transition operator method combined with second-order, self-energy corrections to the electron propagator TOEP2 may be used to calculate valence and core-electron binding energies. This method is tested on a set of ...
Electron propagator calculations on C-60 and C-70 photoelectron spectra
Vertical ionization energies of C60 and C70 fullerenes are calculated with semidirect implementations of electron propagator methods and a triple- plus polarization basis set. These predictions are in close agreement ...