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Chemical dynamics and kinetics employing quasi classical trajectories

Grant number: 17/11110-2
Support type:Scholarships in Brazil - Scientific Initiation
Effective date (Start): August 01, 2017
Effective date (End): December 31, 2018
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Antonio Gustavo Sampaio de Oliveira Filho
Grantee:Bruno Edson Santana de Freitas
Home Institution: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto (FFCLRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil

Abstract

The O(3P) + HBr and Fe + CO2 gas phase reactions are relevant to the study of the ozone layer catalytic depletion and for the catalytic activation of carbon dioxide, respectively. In this project, we propose the study of these reactions using quasiclassical trajectories (QCT).In this approach, the reaction dynamics is determined by the integration of the classical equations of motion, in a given potential energy surface, using a stochastic sampling of the initial conditions. The objectives of this project are to use modern tools of scientific computing and to apply QCT in the study of these reactions, in order to determine reaction cross sections, rate constants, and product energy distribution. (AU)