@Article{AlbernazBarr:2019:CoHDHD,
               author = "Albernaz, Alessandra F. and Barreto, Patr{\'{\i}}cia Regina 
                         Pereira",
          affiliation = "{Universidade de Bras{\'{\i}}lia (UnB)} and {Instituto Nacional 
                         de Pesquisas Espaciais (INPE)}",
                title = "Theoretical studies of CN + H2(D2) reactions: competition between 
                         H(D)\‑abstractions in H(D) + HCN(DCN)/HNC(DNC) channels",
              journal = "Theoretical Chemistry Accounts",
                 year = "2019",
               volume = "138",
               number = "7",
                pages = "e93",
                month = "July",
             keywords = "CN+H2 reaction · HCN and HNC radicals · Hydrogen abstraction · 
                         Thermal rate constant.",
             abstract = "The CN + H2 reaction was investigated by considering the two 
                         possible channels, H + HCN and H + HNC, taking into account the 
                         isotopic efects and with the vibrationally excited states. The 
                         frequencies and structures for all species of the CN + 
                         H2\∕D2 reaction were calculated using G3 method for further 
                         kinetics calculation. The thermal rate constants were calculated 
                         using the conventional transition-state theory (TST) and canonical 
                         variational transition-state theory (CVT) by APUAMA code, over the 
                         temperature range from 200 to 4000 K. In addition, rate coefcients 
                         for vibrationally excited reactants CN (v = 1) or H2 (v = 1) or D2 
                         (v = 1) are presented. The branching ratio for the partitioning 
                         into H/D + HCN/DCN or H/D + HNC/DNC has, also, been determined. 
                         The results showed that the CN(v = 0) + H2(v = 0) \→ H + 
                         HCN channel is dominant at all range of temperature, while CN (v = 
                         1) + H2(v = 0) \→ H + HNC channel is dominant at T 
                         \≥ 1900 K. The isotopic efects are the same behavior that 
                         CN(v = 0, 1) + H2(v = 0, 1) \→ H + HCN/HNC reactions. 
                         Reasonable agreement was found between the experimental results 
                         and the rate constants predicted by conventional transition-state 
                         theory, with tunneling correction, using the theoretical 
                         transition-state properties.",
                  doi = "10.1007/s00214-019-2479-1",
                  url = "http://dx.doi.org/10.1007/s00214-019-2479-1",
                 issn = "1432-881X",
             language = "en",
           targetfile = "Albernaz-Barreto2019_Article_TheoreticalStudiesOfMathrmCNH2.pdf",
        urlaccessdate = "24 abr. 2024"
}