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MULTI-CONFIGURATIONAL STUDY OF DIAMINES (N2HX, X=1-4) REACTIONS WITH THE HYDROGEN, OXYGEN AND NITROGEN ATOMS

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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VEICULO: TITULO (DATA)
VEICULO: TITULO (DATA)

Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
CARDOSO, DANIELY V. V.; CUNHA, LEONARDO A.; SPADA, RENE F. K.; PETTY, COREY A.; FERRAO, LUIZ F. A.; ROBERTO-NETO, ORLANDO; MACHADO, FRANCISCO B. C.. Thermochemical and Kinetics of CH3SH + H Reactions: The Sensitivity of Coupling the Low and High-Level Methodologies. Journal of Physical Chemistry A, v. 121, n. 2, p. 419-428, . (14/14470-1, 14/25734-0, 14/24155-6, 12/11857-7)
VICHIETTI, R. M.; SPADA, R. F. K.; DA SILVA, A. B. F.; MACHADO, F. B. C.; HAIDUKE, R. L. A.. THE H-2 + CO <-> H2CO REACTION: RATE CONSTANTS AND RELEVANCE TO HOT AND DENSE ASTROPHYSICAL MEDIA. ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES, v. 225, n. 1, . (14/25734-0, 14/24155-6, 10/18743-1, 14/23714-1)
SPADA, RENE F. K.; FERRAO, LUIZ F. A.; ROBERTO-NETO, ORLANDO; LISCHKA, HANS; MACHADO, FRANCISCO B. C.. Thermochemical and Kinetics of Hydrazine Dehydrogenation by an Oxygen Atom in Hydrazine-Rich Systems: A Dimer Model. Journal of Physical Chemistry A, v. 119, n. 51, p. 12607-12614, . (14/25734-0, 15/50018-9, 14/24155-6)