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# Browsing College of Sciences and Mathematics by Author "Ortiz, J.V."

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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 ...

### 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 ...

### Double Rydberg anions with solvated ammonium kernels: Electron binding energies and Dyson orbitals

Diaz-Tinoco, Manuel; Ortiz, J.V. (2020-03-10)

Ab initio electron-propagator calculations on the electron detachment energies and associated Dyson orbitals of NnH3n+1- for n = 1-5 confirm the assignment of low-energy peaks in anion photoelectron spectra to double Rydberg ...

### Efficient evaluation of analytic Fukui functions

Flores-Moreno, Roberto; Melin, Junia; Ortiz, J.V.; Merino, Gabriel (2021-01-26)

An efficient method for the analytic evaluation of Fukui functions is proposed. Working equations
are derived and numerical results are used to validate the method on medium size set of molecules.
In addition to the ...

### Electron binding energies and Dyson orbitals of Al(5)O(m)(-) (m=3,4,5) and Al(5)O(5)H(2)(-)

Guevara-Garcia, Alfredo; Martinez, Ana; Ortiz, J.V. (2021-01-26)

Photoelectron spectra of Al5Om
− m=3–5 and of the anion produced by the dissociative adsorption
of a water molecule by Al5O4
− are interpreted with density-functional geometry optimizations and
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 ...

### Integral approximations in ab initio, electron propagator calculations

Flores-Moreno, Roberto; Ortiz, J.V. (2021-01-26)

Treatments of interelectronic repulsion that avoid four-center integrals have been incorporated in ab
initio, electron-propagator calculations with diagonal self-energy matrices. Whereas the formal
scaling of arithmetic ...

### OH3- and O2H5- double Rydberg anions: Predictions and comparisons with NH4- and N2H7-

Melin, Junia; Ortiz, J.V. (2021-01-26)

A low barrier in the reaction pathway between the double Rydberg isomer of OH3
− and a
hydride-water complex indicates that the former species is more difficult to isolate and characterize
through anion photoelectron ...

### Partial photoionization cross sections of and Rydberg radicals

Velasco, A.M.; Lavin, C.; Martin, I.; Melin, J.; Ortiz, J.V. (2021-01-26)

ammonium and oxonium Rydberg radicals from the outermost, occupied orbitals of their respective
ground states are reported. These properties are known to be relevant in photoelectron dynamics
studies. For the present ...

### Quasiparticle virtual orbitals in electron propagator calculations

Flores-Moreno, Roberto; Ortiz, J.V. (2021-01-26)

The computational limits of accurate electron propagator methods for the calculation of electron
binding energies of large molecules are usually determined by the rank of the virtual orbital space.
Electron density ...

### Second-order, two-electron Dyson propagator theory: Comparisons for vertical double ionization potentials

Ida, T.; Ortiz, J.V. (2021-01-26)

The second-order, two-electron Dyson propagator is derived using superoperator theory with a
spin-adapted formulation. To include certain ladder diagrams to all orders, the shifted-denominator
SD2 approximation is made. ...

### Sequential addition of H2O, CH3OH, and NH3 to Al3O3-: A theoretical study

Guevara-Garcia, Alfredo; Martinez, Ana; Ortiz, J.V. (2021-01-26)

Photoelectron spectra of two species, Al3O3(H2O)(2)(-) and Al3O3(CH3OH)(2)(-), that are produced by the addition of two water or methanol molecules to Al3O3- are interpreted with density-functional geometry optimizations ...

### Surface Green’s function calculations: A nonrecursive scheme with an infinite number of principal layers

Kletsov, Aleksey; Dahnovsky, Yuri; Ortiz, J.V. (2021-01-26)

A novel computational method for a surface Green’s function matrix is introduced for the
calculation of electrical current in molecular wires. The proposed nonrecursive approach includes an
infinite number of principal ...