@Article{RagniBitPruBarPos:2016:I.PoEn,
               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: I. potentials, energy levels and partition functions",
              journal = "European Physical Journal D",
                 year = "2016",
               volume = "70",
               number = "3",
                pages = "1426",
                month = "Mar.",
             keywords = "Molecular Physics and Chemical Physics.",
             abstract = "A study of the umbrella motion of the methyl cation, radical, and 
                         anion molecules is presented. This is the floppiest mode of 
                         vibration of all three species and its characterization is of 
                         fundamental importance for understanding their reactivity. Minimum 
                         Energy Paths of the umbrella motions according to the 
                         hyperspherical treatment were obtained, by single point 
                         calculations, at the CCSD(T)/aug-cc-pVQT level of theory in the 
                         Born-Oppenheimer approximation. These energy profiles permit us to 
                         calculate the vibrational levels through the Hyperquantization 
                         algorithm, which is shown appropriated for the description of the 
                         umbrella motion of these three molecules. The adiabatic electron 
                         affinity and ionization potentials were estimated to good 
                         accuracy. Partition functions are also calculated in order to 
                         obtain information on the reaction rates involving these groups.",
                  doi = "10.1140/epjd/e2016-60530-2",
                  url = "http://dx.doi.org/10.1140/epjd/e2016-60530-2",
                 issn = "1434-6060",
             language = "en",
           targetfile = "ragni_umbrella2.pdf",
        urlaccessdate = "27 abr. 2024"
}