Banca de DEFESA: ISABELA DOS SANTOS MORAIS

Uma banca de DEFESA de MESTRADO foi cadastrada pelo programa.
DISCENTE : ISABELA DOS SANTOS MORAIS
DATA : 08/06/2021
HORA: 14:30
LOCAL: ConferênciaWeb https://conferenciaweb.rnp.br/webconf/ppgfisdefesas
TÍTULO:

A Study of Electron Scattering by Molecules using Different Atomic Bases and the Hartree-Fock Methods, Interaction of Settings and Model Potentials

PALAVRAS-CHAVES:

Elastic Scattering; Differential Cross Section; Schwinger Variational Iterative Method; Atomic Basis Sets; Hartree-Fock-Roothaan Method; Configuration Interaction Procedure.

PÁGINAS: 91
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Física
RESUMO:

We present in this work a study of the process of elastic scattering of electrons by molecules, using different methods to target description and different atomic bases. The methods used to determine the functions and static potential that describe the target are the Hartree-Fock-Roothaan and the Configuration Interaction (CI) procedure that takes into account the electronic correlation in the molecules. To describe the polarization effects, the Free Parameter potential and Padial and Norcross model are used. The calculations are performed for the HF, HLi and HCL molecules, with the atomic bases STO-6G, DZV and 6-31G. The resolution of the Lippmann-Schwinger equation is performed with the Schwinger’s iterative variational method (SVIM) and the Differential Cross Section is determined for incident electron energy values between 1.2 eV and 30 eV. The results obtained are compared with each other and with other theoretical results and experimental data available in the literature.

MEMBROS DA BANCA:
Presidente - 102.263.461-53 - JOSE DAVID MANGUEIRA VIANA - UFBA
Interno - 664720 - ANTONIO FERREIRA DA SILVA
Externo à Instituição - RICARDO GARGANO