@MastersThesis{Euclides:2019:ApSuEn,
               author = "Euclides, Henrique de Oliveira",
                title = "Mapeamento global do equil{\'{\i}}brio e estruturas de 
                         transi{\c{c}}{\~a}o: aplica{\c{c}}{\~a}o de 
                         superf{\'{\i}}cies de energia potencial e taxa de 
                         rea{\c{c}}{\~a}o para os sistemas formalde{\'{\i}}do, radical 
                         ketenyl e diazirine",
               school = "Instituto Nacional de Pesquisas Espaciais (INPE)",
                 year = "2019",
              address = "S{\~a}o Jos{\'e} dos Campos",
                month = "2019-04-09",
             keywords = "Taxa de rea{\c{c}}{\~a}o, APUAMA, formalde{\'{\i}}do, radical 
                         Ketenyl, diazirine, reaction rate, APUAMA code, formaldehyde, 
                         ketenyl radical, diazirine.",
             abstract = "Neste trabalho s{\~a}o estudados os seguintes sistemas reativos: 
                         H2CO (formalde{\'{\i}}do), HCCO (radical ketenyl) e HCN2 
                         (diazirine). Para cada sistema reativo, foram calculados os 
                         poss{\'{\i}}veis caminhos de rea{\c{c}}{\~a}o, 
                         frequ{\^e}ncias, energias, geometrias moleculares otimizadas e 
                         por fim as propriedades termodin{\^a}micas e a taxa de 
                         rea{\c{c}}{\~a}o. O m{\'e}todo de calculo utilizado {\'e} 
                         CBS-QB3 onde as geometrias e frequ{\^e}ncias s{\~a}o 
                         determinadas em B3LYP/6-311(2d,d,p). Os c{\'a}lculos finais como 
                         o das propriedades termodin{\^a}micas e da taxa de 
                         rea{\c{c}}{\~a}o s{\~a}o realizados usando nosso programa 
                         propriet{\'a}rio APUAMA, onde aplicados corre{\c{c}}{\~o}es de 
                         tunelamento e apresentamos a taxa na forma de Arrhenius. 
                         Compara{\c{c}}{\~o}es com dados experimentais s{\~a}o 
                         realizadas quando poss{\'{\i}}vel. ABSTRACT: In this work, the 
                         following reactive systems are studied: H2CO (formaldehyde), HCCO 
                         (ketenyl radical) and HCN2 (diazirine). For each reactive system, 
                         the possible reaction paths, frequencies, energies, optimized 
                         molecular geometries and, finally, the thermodynamic properties 
                         and the reaction rate were calculated. The calculation method used 
                         is CBS-QB3 which the geometries and frequencies are determined in 
                         B3LYP/6-311(2d,d,p). The final calculations such as the 
                         thermodynamic properties and the reaction rate are performed using 
                         our proprietary program APUAMA, were tunneling corrections are 
                         applied and the rate in the form of Arrhenius is presented. 
                         Comparisons with experimental data are performed where possible.",
            committee = "Barreto, Patricia Regina Pereira (presidente/orientadora) and 
                         Abramof, Eduardo and Albernaz, Alessandra Ferreira",
         englishtitle = "Global mapping of equilibrium and transition structures: 
                         application of potential energy surfaces and reaction rate for 
                         formaldehyde, ketenyl radical and diazirine systems",
             language = "pt",
                pages = "119",
                  ibi = "8JMKD3MGP3W34R/3T4J6E8",
                  url = "http://urlib.net/ibi/8JMKD3MGP3W34R/3T4J6E8",
           targetfile = "publicacao.pdf",
        urlaccessdate = "19 abr. 2024"
}