Banca de QUALIFICAÇÃO: HÉLIO FARIAS CAMPOS DOS SANTOS

Uma banca de QUALIFICAÇÃO de MESTRADO foi cadastrada pelo programa.
STUDENT : HÉLIO FARIAS CAMPOS DOS SANTOS
DATE: 19/12/2023
TIME: 14:00
LOCAL: Remotamente em: https://conferenciaweb.rnp.br/sala/yuri-27
TITLE:

Correlating bond energy variations of water, ammonia, and methane molecules with hydrogen abstraction reactions by halogen atoms

PAGES: 20
BIG AREA: Ciências Exatas e da Terra
AREA: Química
SUBÁREA: Físico-Química
SPECIALTY: Termodinâmica Química
SUMMARY:

This qualification work is based on analyzing and relating the results of the binding energy variations of the abstraction reactions of hydrogen atoms from water, ammonia and methane molecules by halogen atoms, using results from electronic structure calculations published in the main articles on the study of the potential energy surfaces of these systems over the last few years. As a motivation, we note that these reactions play important roles in the Earth's atmosphere by promoting the removal of halogen atoms resulting from the emission of polluting gases that favor the destruction of the ozone layer. For analysis, the results of the coupled-cluster method were observed. We analyzed the relative energies of the following stationary points: van der Waals minimum of the reactants, transition state, van der Waals minimum of the products and products.

COMMITTEE MEMBERS:
Presidente - Interno ao Programa - 312.257.708-90 - YURI ALEXANDRE AOTO - NENHUMA
Membro Titular - Examinador(a) Interno ao Programa - 1544394 - PAULA HOMEM DE MELLO
Membro Titular - Examinador(a) Externo à Instituição - ANTONIO GUSTAVO SAMPAIO DE OLIVEIRA FILHO - USP
Membro Suplente - Examinador(a) Interno ao Programa - 1544381 - MAURO COELHO DOS SANTOS