Browsing College of Sciences and Mathematics by Author "J.V. Ortiz, jvo0001@auburn.edu"

Now showing items 1-12 of 12

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 ...

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 ...