Chemical dynamics and kinetics employing quasi classical trajectories

• Grant number: 17/11110-2
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: August 01, 2017
• End date: 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
• Host 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)