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Browsing Chemistry & Biochemistry by Author "Zakrzewski, V. G."
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Assessment of transition operator reference states in electron propagator calculations
Flores-Moreno, Roberto; Zakrzewski, V. G.; Ortiz, J.V. (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 ...
Assignment of photoelectron spectra of halide–water clusters: Contrasting patterns of delocalization in Dyson orbitals
Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V.; Ortiz, Joseph V. (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 ...
Delocalized water and fluoride contributions to Dyson orbitals for electron detachment from the hydrated fluoride anion
Canuto, Sylvio; Coutinho, Kaline; Cabral, Benedito J. C.; Zakrzewski, V. G.; Ortiz, J.V. (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 ...
Electron propagator and coupled-cluster calculations on the photoelectron spectra of thiouracil and dithiouracil anions
Dolgounitcheava, O.; Zakrzewski, V. G.; Ortiz, J. V. (2021-01-26)
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
Zakrzewski, V. G.; Dolgounitcheva, O.; Ortiz, J.V. (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 ...
Valence and diffuse-bound anions of noble-gas complexes with uracil
Streit, Livia; Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V.; Ortiz, Joseph Vincent (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 ...