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Excitation energies, photoionization cross sections, and asymmetry parameters of the methyl and silyl radicals
(2020-01-16)
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
(2020-08-20)
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 ...
Assignment of photoelectron spectra of halide–water clusters: Contrasting patterns of delocalization in Dyson orbitals
(2020-01-16)
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 ...
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 ...