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@Article{RagniBitPruBarPos:2016:IIEfTe,
               author = "Ragni, Mirco and Bitencourt, Ana Carla P. and Prudente, Frederico 
                         V. and Barreto, Patr{\'{\i}}cia Regina Pereira and Posati, 
                         Tamara",
          affiliation = "{Universidade Estadual de Feira de Santana} and {Universidade 
                         Estadual de Feira de Santana} and {Universidade Federal da Bahia 
                         (UFBA)} and {Instituto Nacional de Pesquisas Espaciais (INPE)} and 
                         {Consiglio Nazionale Delle Ricerche}",
                title = "Umbrella motion of the methyl cation, radical, and anion 
                         molecules: II. Effects of temperature on time dependent inversion 
                         dynamics",
              journal = "European Physical Journal D",
                 year = "2016",
               volume = "70",
               number = "3",
                pages = "1427",
                month = "Mar.",
             keywords = "Molecular Physics, chemical Physics.",
             abstract = "The main purpose of the present work is to characterize the 
                         umbrella inversion motion of the CH3 +, CH3 and CH3 - molecules as 
                         a function of the environmental conditions. In particular, for the 
                         three investigated species we have studied how temperature affects 
                         times for umbrella inversion modes and their propagation velocity. 
                         These data are used to predict the statistical behavior of the 
                         reactions involving the AB3 like molecules and to relate the 
                         umbrella potential with the rate constants. The second aspect of 
                         this study concerns the molecular distribution charges as a 
                         function of the umbrella opening angle and of the total charge. 
                         The results have been used to calculate the induced electric field 
                         on a probe charge located at a given position perpendicular to the 
                         plane of the hydrogen atoms which is the most relevant for the 
                         reaction. Obtained values are presented as a function of the 
                         umbrella opening angle.",
                  doi = "10.1140/epjd/e2016-60531-1",
                  url = "http://dx.doi.org/10.1140/epjd/e2016-60531-1",
                 issn = "1434-6060",
             language = "en",
           targetfile = "ragni_umbrella.pdf",
        urlaccessdate = "27 nov. 2020"
}


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