Banca de DEFESA: Guilherme Carlos Carvalho de Jesus

Uma banca de DEFESA de MESTRADO foi cadastrada pelo programa.
STUDENT : Guilherme Carlos Carvalho de Jesus
DATE: 24/02/2023
TIME: 14:30
LOCAL: Auditório da Física
TITLE:

Electronic and dynamic properties of non-covalent diatomic aggregates formed by helium with neutral and ionic lithium and beryllium.

KEY WORDS:

HeLi, HeBe, HeLi⁺, BeLi⁺, and BeLi²⁺ non-covalent systems, charge displacement, energy decomposition, potential energy curves, molecular dynamics.

PAGES: 79
BIG AREA: Ciências Exatas e da Terra
AREA: Física
SUMMARY:

This work aims to study the influence of the absence and presence of permanent charges on the electronic and dynamical properties of the non-covalent bound diatomic systems involving He and Li, Be as neutral and ionic partners. More precisely, by advanced theoretical methods, it was determined the potential energy curves describing the stability of the HeLi, HeLi⁺, HeBe, HeBe⁺, and HeBe²⁺ systems, the charge displacement within the formed adducts, the decomposition of their total interaction energy, the topological analysis of their bonds, their rovibrational energies, their spectroscopic constants and lifetimes. The charge displacement results suggest that in the formation of HeLi⁺, HeBe⁺, and HeBe²⁺, the neutral He atom undergoes, in the electric field of the ion, a pronounced electronic polarization, and the natural bond order theoretical approach indicates that in the formation of the molecular orbital He acts as a weak electron donor. The energy decomposition analysis provides the dispersion and induction components as the attractive leading terms controlling the stability of all systems, confirming that the formed bond substantially maintains a non-covalent nature which is also supported by the Quantum Theory of Atoms in Molecules (QTAIM) analysis. Finally, it was found that the HeLi and HeBe neutral systems are unstable under any condition, HeLi⁺ and HeBe⁺ ionic systems are stable below 317K and 138K, respectively, while the HeBe²⁺ system becomes unstable only after 3045K.

BANKING MEMBERS:
Externo à Instituição - Cassius Marcellus Costa Carvalho
Externo à Instituição - FERNANDO MARQUES CARVALHO - UEG
Interno - 2224741 - LUIZ ANTONIO RIBEIRO JUNIOR
Presidente - 1273560 - RICARDO GARGANO