Grant number: | 14/25734-0 |
Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
Start date: | May 01, 2015 |
End date: | March 20, 2016 |
Field of knowledge: | Physical Sciences and Mathematics - Chemistry - Physical-Chemistry |
Principal Investigator: | Francisco Bolivar Correto Machado |
Grantee: | Rene Felipe Keidel Spada |
Host Institution: | Divisão de Ciências Fundamentais (IEF). Instituto Tecnológico de Aeronáutica (ITA). Ministério da Defesa (Brasil). São José dos Campos , SP, Brazil |
Abstract The hydrazine molecule (N2H4) is employed as propellant in spaceships (satellites and rockets). This project aims to study elementary reactions involved in the hydrazine decomposition mechanism in the presence of atoms found in the atmosphere (hydrogen, oxygen and nitrogen). For this study, methods that consider more than one configuration to describe the electronic structure of the system will be employed, such as CASPT2, MRCI and MRAQCC. The use of these methodologies become essential to study the potential surfaces where these reactions occur, because methods that use only one configuration often fail to accurately describe the electronic properties of systems that are not in equilibrium. The detailed study of these surfaces, both the ground-state and excited states, is extremely important to detect more favorable reaction paths and for the understanding of the mechanisms of decomposition and combustion of this class of molecules. | |
News published in Agência FAPESP Newsletter about the scholarship: | |
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