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Browsing Chemistry & Biochemistry by Author "Ortiz, J. V."

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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 ...

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 ...

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 ...

Interpretation of the photoelectron spectra of superalkali species: Li3O and Li3O- 

Zein, S.; Ortiz, J. V. (2020-10-02)
The present paper deals with the interpretation of the photoelectron spectrum of the Li3O-. After several failed attempts to attribute all of the observed peaks in the experimental spectrum to anionic species, neutral ...

Interpretation of the photoelectron spectra of superalkali species: Na3O and Na3O- 

Zein, S; Ortiz, J. V.; Ortiz, Joseph Vincent (2020-08-20)
Recently measured photoelectron spectra of the Na3O- anion have been interpreted with the aid of ab initio electron propagator calculations. As in the case of the Li3O-, we propose that the photoionization of ground and ...

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 ...