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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 ...
Excitation energies, photoionization cross sections, and asymmetry parameters of the methyl and silyl radicals
Vertical excitation energies of the methyl and silyl radicals were inferred from ab initio electron propagator calculations on the electron affinities of CH3 + and SiH3 +. Photoionization cross sections and angular ...
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 ...
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 ...