Relativistic-dft study of the electronic structure, bonding and energetic of the [ref8]־ and [uf8]2- ions

Indexación: ScieloABSTRACT In this study we evaluated the importance of the relativistic effects (scalar and spin-orbit) on the description of the electronic structure, bonding and the energetic of the [ReF8]- and [UF8]2- ions. We described the bonding interaction between ligands and metal center using the energy decomposition analysis (EDA) proposed by Morokuma and Ziegler, in which it can be appreciated a strong ionic behavior for both ions since the electrostatic interaction energy (∆Ezlestat) is greater than the orbitalic interaction energy (∆EOrb). Furthermore, a qualitative analysis using the mapping of the electrostatic potential over the total electronic density evidence an increase of the ionic character, as well as, the polarization of the electronic density as U > Re. The electron localization function (ELF) corroborates the bonding analysis because of the lack of di-synaptic basins on the metal-ligand bonding region

Hamilton-Jacobi Theory in k-Symplectic Field Theories

In this paper we extend the geometric formalism of Hamilton-Jacobi theory for Mechanics to the case of classical field theories in the k-symplectic framework

Photoluminiscence of a quantum dot hybridized with a continuum

We calculate the intensity of photon emission from a trion in a single quantum dot, as a function of energy and gate voltage, using the impurity Anderson model and variational wave functions. Assuming a flat density of conduction states and constant hybridization energy, the results agree with the main features observed in recent experiments: non-monotonic dependence of the energy on gate voltage, non-Lorentzian line shapes, and a line width that increases near the regions of instability of the single electron final state to occupations zero or two.Comment: 4 pages, 3 figures, Journal-ref adde

Igusa's Local Zeta Functions and Exponential Sums for Arithmetically Non Degenerate Polynomials

We study the twisted local zeta function associated to a polynomial in two variables with coefficients in a non-Archimedean local field of arbitrary characteristic. Under the hypothesis that the polynomial is arithmetically non degenerate, we obtain an explicit list of candidates for the poles in terms of geometric data obtained from a family of arithmetic Newton polygons attached to the polynomial. The notion of arithmetical non degeneracy due to Saia and Z\'u\~niga-Galindo is weaker than the usual notion of non degeneracy due to Kouchnirenko. As an application we obtain asymptotic expansions for certain exponential sums attached to these polynomials.Comment: 20 pages. In this version there is a more precise statement of Lemma 2.4 and a correction to the Example in Section 4. Minor corrections adde

RELATIVISTIC-DFT STUDY OF THE ELECTRONIC STRUCTURE, BONDING AND ENERGETIC OF THE [ReF8]־ AND [UF8]2- IONS

Indexación: Web of Science; Scielo.In this study we evaluated the importance of the relativistic effects (scalar and spin-orbit) on the description of the electronic structure, bonding and the energetic of the [ReF8]- and [UF8]2- ions. We described the bonding interaction between ligands and metal center using the energy decomposition analysis (EDA) proposed by Morokuma and Ziegler, in which it can be appreciated a strong ionic behavior for both ions since the electrostatic interaction energy (∆Ezlestat) is greater than the orbitalic interaction energy (∆EOrb). Furthermore, a qualitative analysis using the mapping of the electrostatic potential over the total electronic density evidence an increase of the ionic character, as well as, the polarization of the electronic density as U > Re. The electron localization function (ELF) corroborates the bonding analysis because of the lack of di-synaptic basins on the metal-ligand bonding region.http://ref.scielo.org/jcbd4