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Assessment of transition operator reference states in electron propagator calculations
(2021-01-26)
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
(2021-01-26)
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 ...
Delocalized water and fluoride contributions to Dyson orbitals for electron detachment from the hydrated fluoride anion
(2021-01-26)
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 ...