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Chemical dynamics of combustion reactions

Abstract

The objective of this project is to employ electronic structure and chemical dynamics methods in the study of combustion chemistry, mainly those ones related with hydrogen abstraction reactions of methanol and ethanol. HF-DFT, MP2, CCSD(T), and CASSCF approaches will be used in energetic and structural characterizations of the reactants, products, and the transition states, as well as, in the calculations of the intrinsic reaction coordinates (IRC) from H + CH3OH and H + C2H3OH reactions. Methods of energy extrapolations will be used in order to achieve more accurate values of the classical barrier heights and reaction energies. The computed electronic and structural data will be employed in order to compute chemical dynamics properties using the Variational Transition State Theory (VTST) approach. Rate constants in function of temperature, activation energies, and kinetic isotope effects are some of the chemical kinetic properties to be computed. One of the targets of this project is to complement, and to achieve more accurate kinetic and thermochemical data from the combustion chemistry of methanol and ethanol. Another target of this work is figured out methods with a reliable balance between cost and accuracy in the construction of potential energy surfaces and in the computation of thermodynamics and kinetics for combustion reactions. Electronic structure calculations will be carried out with the GAUSSIAN and MOLPRO codes, and the POLYRATE program will be applied in the computation of chemical dynamics observables. (AU)

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