@Article{CunhaBarSilMarGar:2010:ThRaCo,
               author = "Cunha, Wiliam Ferreira da and Barreto, Patr{\'{\i}}cia Regina 
                         Pereira and Silva, Geraldo Magela E and Martins, Jo{\~a}o B. L. 
                         and Gargano, Ricardo",
          affiliation = "Institute of Physics, University of Bras{\'{\i}}lia, CP04455, 
                         Brasilia, DF, CEP 70919-970, Brazil and {Instituto Nacional de 
                         Pesquisas Espaciais (INPE)} and Institute of Physics, University 
                         of Bras{\'{\i}}lia, CP04455, Brasilia, DF, CEP 70919-970, Brazil 
                         and Institute of Chemistry, University of Brasilia, CP 4478, 
                         Bras{\'{\i}}lia, DF, CEP 70904-970, Brazil and Institute of 
                         Physics, University of Bras{\'{\i}}lia, CP04455, Brasilia, DF, 
                         CEP 70919-970, Brazil",
                title = "Thermal rate coefficients calculation for the H + LiH reaction",
              journal = "International Journal of Quantum Chemistry",
                 year = "2010",
               volume = "110",
               number = "11",
                pages = "2024--2028",
                month = "Set.",
                 note = "{Proceedings of the XV Brazilian Symposium of Theoretical 
                         Chemistry}",
             keywords = "abstra{\c{c}}{\~a}o bimolecular, estrutura eletr{\^o}nica, 
                         gaussian03, superf{\'{\i}}cie de energia potencial, teoria das 
                         estruturas de transi{\c{c}}{\~a}o, taxas de 
                         rea{\c{c}}{\~a}o.",
             abstract = "Transition State Theory, with Wigner tunneling correction, was 
                         employed to determine the thermal rate coefficients for the first 
                         excited state of the H+ + LiH reaction using the potential energy 
                         surface calculated and fitted by Martinazzo et al. [Martinazzo et 
                         al., J Chem Phys 2003, 119, 11241]. The calculated thermal rate 
                         coefficients, in the temperature range of 500-1,000 K, are near to 
                         the value of 10-9 cm3 s-1 and tend to a constant value (10-8 cm3 
                         s-1) at lower temperatures (200 K). These results support the 
                         recent investigation of Bulut et al. that showed the TRC to be 
                         nearly independent of temperature.",
                  doi = "10.1002/qua.22549",
                  url = "http://dx.doi.org/10.1002/qua.22549",
                 issn = "0020-7608",
                label = "lattes: 7805175643211598 2 DaCunhaBarSilMarGar:2010:ThRaCo",
             language = "en",
           targetfile = "22549_ftp.pdf",
                  url = "http://www3.interscience.wiley.com/journal/123318604/abstract?CRETRY=1\&SRETRY=0",
        urlaccessdate = "01 maio 2024"
}