Now showing items 11-14 of 14
Electron binding energies and Dyson orbitals of Al(5)O(m)(-) (m=3,4,5) and Al(5)O(5)H(2)(-)
Photoelectron spectra of Al5Om − m=3–5 and of the anion produced by the dissociative adsorption of a water molecule by Al5O4 − are interpreted with density-functional geometry optimizations and electron-propagator ...
Quasiparticle virtual orbitals in electron propagator calculations
The computational limits of accurate electron propagator methods for the calculation of electron binding energies of large molecules are usually determined by the rank of the virtual orbital space. Electron density ...
Efficient evaluation of analytic Fukui functions
An efficient method for the analytic evaluation of Fukui functions is proposed. Working equations are derived and numerical results are used to validate the method on medium size set of molecules. In addition to the ...
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 ...