Banca de QUALIFICAÇÃO: TATYARA MONTEIRO DA SILVA

Uma banca de QUALIFICAÇÃO de MESTRADO foi cadastrada pelo programa.
STUDENT : TATYARA MONTEIRO DA SILVA
DATE: 26/04/2023
TIME: 09:00
LOCAL: Remotamente: https://conferenciaweb.rnp.br/webconf/yuri-27
TITLE:

REMODELING THE POTENTIAL ENERGY SURFACE OF THE F + H₂O → HF + OH CHEMICAL REACTION

PAGES: 30
BIG AREA: Ciências Exatas e da Terra
AREA: Química
SUBÁREA: Físico-Química
SPECIALTY: Química Teórica
SUMMARY:

Potential energy surfaces (PES) are mathematical functions that describe the interaction among atoms during a chemical reaction. Knowing this, Computational Chemistry enables us to construct PESs of chemical reactions enabling the study of reaction dynamics. Since such electronic structure calculations are computationally expensive, the electronic energy of only some points in the space of nuclear configurations can be calculated. Therefore, strategies will be developed to remodel SEPs already described in the literature. For this project we will use the PES of the chemical reaction F + H₂O → HF + OH, which is described in the literature and has the correct global topology, so that these will fit the results obtained with the MRCC method.

COMMITTEE MEMBERS:
Presidente - Interno ao Programa - 312.257.708-90 - YURI ALEXANDRE AOTO - NENHUMA
Membro Titular - Examinador(a) Externo à Instituição - BRENO RODRIGUES LAMAGHERE GALVÃO
Membro Titular - Examinador(a) Externo à Instituição - JERONIMO LAMEIRA SILVA
Membro Suplente - Examinador(a) Externo ao Programa - 1309493 - PEDRO ALVES DA SILVA AUTRETO