Now showing items 1-6 of 6
Assignment of photoelectron spectra of halide–water clusters: Contrasting patterns of delocalization in Dyson orbitals
Ab initio electron propagator calculations in various self-energy approximations provide accurate assignments of peaks observed in the photoelectron spectra of complexes that comprise a fluoride or chloride anion and two ...
Valence and diffuse-bound anions of noble-gas complexes with uracil
Valence-bound (VB) and diffuse-bound (DB) anions of noble-gas (Ar, Kr, and Xe) complexes with uracil have been studied with ab initio methods. MP2 optimizations revealed minima corresponding to anions of both kinds in ...
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 and coupled-cluster calculations on the photoelectron spectra of thiouracil and dithiouracil anions
Electron affinities, vertical electron detachment energies, and isomerization energies of 4-thiouracil, 2-thiouracil, and 2,4-dithiouracil and their valence anions have been calculated with ab initio electron propagator ...
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 ...