Chemical dynamics of hydrogen abstraction reactions of methanol

• Grant number: 07/00741-0
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: June 01, 2007
• End date: May 31, 2008
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Orlando Roberto Neto
• Grantee: Alessandra Nascimento Baraúna
• Host Institution: Instituto de Estudos Avançados (IEAv). Departamento de Ciência e Tecnologia Aeroespacial (DCTA). Ministério da Defesa (Brasil). São José dos Campos , SP, Brazil

Abstract

The objective of this project is to employ electronic structure and chemical dynamics methods in the study of hydrogen abstraction reactions of methanol. 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 the H + CH3OH 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 emplyed in order to compute chemical dynamics properties, with the Variational Transition State Theory (VTST) approach. Rate constants in function of temperature, activation energies, 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. 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)