@Article{EuclidesBarr:2019:ReRaH2,
               author = "Euclides, Henrique de Oliveira and Barreto, Patr{\'{\i}}cia 
                         Regina Pereira",
          affiliation = "{Instituto Nacional de Pesquisas Espaciais (INPE)} and {Instituto 
                         Nacional de Pesquisas Espaciais (INPE)}",
                title = "Reaction rate of H2CO (1A) and (3A) via TST",
              journal = "Journal of Molecular Modeling",
                 year = "2019",
               volume = "25",
               number = "8",
                pages = "e243",
                month = "Aug.",
             keywords = "Rate constant, Quantum chemistry, H2CO, Formaldehyde.",
             abstract = "In this work, we present the reaction rate and dissociation of 
                         formaldehyde H2CO, where we found three possible pathways for the 
                         singlet state (1A), and two for triplet state (3A). The optimized 
                         geometries and frequencies were determined at B3LYP/6-311g(2d,d,p) 
                         internal to CBS-QB3 methods. The reaction rates are calculated 
                         using the APUAMA code, applying the tunneling correction of 
                         Wigner, Eckart, and small curvature transmission coefficient 
                         (SCT), and the total reaction rate is presented in the Arrhenius 
                         form as k(1A)(T)=1.34×10\−4T\−0.60exp(6.57/RT) and 
                         k(3A)(T)=1.90×1046T\−35.36exp(\−245.11/RT), for 
                         singlet and triplet state, respectively.",
                  doi = "10.1007/s00894-019-4113-5",
                  url = "http://dx.doi.org/10.1007/s00894-019-4113-5",
                 issn = "1610-2940",
             language = "en",
           targetfile = "euclides_reaction.pdf",
        urlaccessdate = "27 abr. 2024"
}