@Article{AlbernazCorSilEucBar:2019:KiMeCH,
               author = "Albernaz, Alessandra F. and Correa, Eberth and Silva, Washington 
                         Barbosa da and Euclides, Henrique de Oliveira and Barreto, 
                         Patr{\'{\i}}cia Regina Pereira",
          affiliation = "{Universidade de Bras{\'{\i}}lia (UnB)} and {Universidade de 
                         Bras{\'{\i}}lia (UnB)} and Instituto Federal de 
                         Educa{\c{c}}{\~a}o, Ci{\^e}ncia e Tecnologia de 
                         Bras{\'{\i}}lia and {Instituto Nacional de Pesquisas Espaciais 
                         (INPE)} and {Instituto Nacional de Pesquisas Espaciais (INPE)}",
                title = "Kinetics and mechanism of the CH3CH2OH with H2O reaction",
              journal = "Chemical Physics Letters",
                 year = "2019",
               volume = "734",
                pages = "UNSP 136699",
                month = "Nov.",
             keywords = "Ethanol, Water, Reaction rate, Kinetic, Potential energy 
                         surface.",
             abstract = "Ab initio density functional theory calculations were performed to 
                         investigate the mechanism of the reaction of the ethanol with 
                         water. The optimization of the geometries and frequencies of 
                         reactants, transition states and products of the PES were 
                         performed using B3LYP, M06-2X and M08-HX methods. The results were 
                         employed to calculate the rate constants and branching ratios 
                         using the variational transition state theory with tunneling 
                         corrections for the temperature range 300-3000 K.",
                  doi = "10.1016/j.cplett.2019.136699",
                  url = "http://dx.doi.org/10.1016/j.cplett.2019.136699",
                 issn = "0009-2614",
             language = "en",
           targetfile = "albernaz_kinetics.pdf",
        urlaccessdate = "04 jun. 2024"
}