@Article{SilvaAlbeBarrCorr:2017:RaCoCa,
               author = "Silva, Washington Barbosa da and Albernaz, Alessandra F. and 
                         Barreto, Patr{\'{\i}}cia Regina Pereira and Correa, Eberth",
          affiliation = "Instituto Federal de Educa{\c{c}}{\~a}o, Ci{\^e}ncia e 
                         Tecnologia de Goi{\'a}s and {Universidade de Bras{\'{\i}}lia 
                         (UnB)} and {Instituto Nacional de Pesquisas Espaciais (INPE)} and 
                         {Universidade de Bras{\'{\i}}lia (UnB)}",
                title = "Rate constant calculations of the C2 + HCN \→ CCCN+H 
                         addition via the Master Equation",
              journal = "Journal of Molecular Modeling",
                 year = "2017",
               volume = "23",
               number = "4",
                month = "Apr.",
             keywords = "C2+HCN addition, Master equation, Pathways, PES, Rate constant.",
             abstract = "The addition of C2 to HCN is of relevant interest in 
                         astrochemistry. We studied the pathways of this addition to 
                         produce CCCN and estimated its reaction rate using the Master 
                         Equation in the circumstellar environment. From the results of 
                         this study, it was possible to show that a different pathway in 
                         the Surface Potential Energy-PES can also be investigated. In a 
                         circumstellar envelop environment, with temperatures varying 
                         between 1000 K and 2000 K, the abundances of these species are 
                         favorable to this kind of addition, and our branching ratio for 
                         the rate constant showed that the new pathway is more favorable in 
                         comparison with other possibilities for this range of temperatures 
                         in this environment, and must be taken into account in any 
                         computation of the rate constant.",
                  doi = "10.1007/s00894-017-3305-0",
                  url = "http://dx.doi.org/10.1007/s00894-017-3305-0",
                 issn = "1610-2940",
             language = "en",
           targetfile = "silva_rate.pdf",
        urlaccessdate = "25 abr. 2024"
}