Orals CTTC2019

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Orals Proposals

Raúl Quintero Monsebaiz

CINVESTAV

Spin polarized Natural Orbital functional theory

Within Natural Orbital Functional Theory a spin-uncompensated formulation for an independent pair approach PNOF5[1][2] and an interacting pair model PNOF7[3][4] was proposed, each one of these functionals fulfills the basic properties of the first- and second-order reduced density matrices. The spin symmetry also is accomplished taking into account the conservation of the total spin. A benchmarking was made using the one dimensional Hubbard Model with periodic boundary conditions[5], the spin-polarized functionals show the correct description of strong-correlation effects.

[1] M. Piris, X. Lopez, F. Ruipérez, J. M. Matxain, and J. M. Ugalde, J. Chem. Phys. 134, 164102 (2011).

[2] M. Piris, J. M. Matxain, and X. Lopez, J. Chem. Phys. 139, 234109 (2013).

[3] M. Piris, Phys. Rev. Lett. 119, 063002 (2017).

[4] I. Mitxelena, M. Rodríguez-Mayorga, and M. Piris, Eur. Phys. J. B91, 109 (2018).

[5] R Quintero, I. Mixtelena,M. Rodriguez,A. Vela, M. Piris, J. Phys: Condens Matter, (2019)

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Fernando Mendizabal

Universidad de Chile

Electronic and Optical Properties of the [Au(ditioacetate)]4 clusters

Noncovalent interactions between molecules can lead to the emergence of large structures. It is possible to go from the molecular to the supramolecular system's chemistry, which aims to develop chemical systems highly complex through intra- and intermolecular forces. In the last time, within this area, inorganic supramolecular systems chemistry has been developed. Those systems have a structural orientation which is defined by certain forces that predominate in the associations among molecules. It is possible to recognize these forces as hydrogen bonding, stacking, halogen bonding, electrostatic, hydrophobic, charge transfer, metal coordination, and metallophilic interactions. The presence of these forces in supramolecular system yields certain properties such as light absorption and luminescence. Quantum theoretical modeling plays an important role in the designing of the supramolecular system. The goal is to apply supramolecular principles in order to understand the associated forces in many inorganic molecules that include heavy metals for instance gold, platinum, and mercury. Within this broad strand of systems, gold(I) chalcogenides represent an important class of luminescent gold(I) clusters. The gold thiolate cluster [Au(dta)]4 (dta = dithioacetate), in which the four gold centers are arranged to form a rhomb. We have proposed a theoretical study based on the quantum mechanics at ab initio post Hartree-Fock (MP2 and CC2) and Density Functional Theory (DFT) with dispersion

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