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Browsing Chemistry & Biochemistry by Author "Joseph V. Ortiz, jvo0001@auburn.edu"
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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 ...
Direct ΔMBPT(2) method for ionization potentials, electron affinities, and excitation energies using fractional occupation numbers
Beste, Ariana; Vazquez-Mayagoitia, Alvaro; Ortiz, J. V.; Ortiz, Joseph V. (2020-01-16)
A direct method (D-ΔMBPT(2)) to calculate second-order ionization potentials (IPs), electron affinities (EAs), and excitation energies is developed. The ΔMBPT(2) method is defined as the correlated extension of the ΔHF ...
Excitation energies, photoionization cross sections, and asymmetry parameters of the methyl and silyl radicals
Velasco, A. M.; Lavin, C.; Dolgounitcheva, O.; Ortiz, J. V. (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 ...
A generalized any-particle propagator theory: Prediction of proton affinities and acidity properties with the proton propagator
Diaz-Tinoco, Manuel; Romero, Jonathan; Ortiz, J. V.; Reyes, Andres; Flores-Moreno, Roberto; Ortiz, Joseph V. (2020-01-16)
We have recently extended the electron propagator theory to the treatment of any type of particle
using an Any-Particle Molecular Orbital (APMO) wavefunction as reference state. This approach,
called APMO/PT, has been ...