Estudo teórico das reações do intermediário criegee óxido de formaldeído (ch2oo) com o dióxido de enxofre e com a água utilizando a dinâmica molecular de Car-parrinello

Abstract

The German chemist Rudolf Criegee (1902-1975) postulated in 1950 the formation of molecules intermediate in the reaction of ozonolysis and there is currently interest in research on the Criegee intermediate formaldehyde oxide CH2OO, for theoretical and experimental studies seeking evidence that the molecule CH2OO has influence on air quality and climate. Experiments in reactive systems for the direct detection of reagents CH2OO has been a challenge in various current research. In this study advanced theoretical calculations were performed using the computer simulation, in order to contribute to the study of CH2OO molecule and thus contribute to the development of models of complex chemical systems such as atmospheric chemistry. To obtain the results of this research in the theoretical study of molecule the CH2OO a computer simulation was performed by the Molecular Dynamics method of Car-Parrinello. In this research was performed one computer simulation of molecular dynamics Car-Parrinello for studies of the molecule CH2OO with the systems: in vacuum; with sulfur dioxide; also with water. The computational simulation was performed using the research package in electronic structure of Quantum Espresso software, this package is based on the Density Functional Theory and uses periodic boundary conditions, pseudopotentials and plane wave basis. The results obtained in the computer simulation of Molecular Dynamics Car-Parrinello proved the reaction between the molecule of formaldehyde oxide CH2OO with the molecule of sulfur dioxide SO2 and also the reaction with water, thereby contributing to advances in studies of atmospheric chemistry.