@TechReport{HelmeisterBarr:2023:TaReSi,
               author = "Helmeister, Jo{\~a}o Pedro Marretto and Barreto, 
                         Patr{\'{\i}}cia Regina Pereira",
                title = "Taxas de rea{\c{c}}{\~a}o para sistemas envolvendo metanol e 
                         halog{\^e}nios",
          institution = "Instituto Nacional de Pesquisas Espaciais",
                 year = "2023",
                 type = "RPQ",
              address = "S{\~a}o Jos{\'e} dos Campos",
                 note = "{Bolsa PIBIC/PIBITI/INPE/CNPq.}",
             keywords = "APUAMA, Python, tunelamento, taxas de Rea{\c{c}}{\~a}o, TST.",
             abstract = "ABSTRACT: The work in question started in 2021, based on the study 
                         of reaction rates, using Transition State Theory (TST) for systems 
                         involving halogens, particularly reactions of methanol (CH 3 OH) 
                         and atoms of bromine, fl uorine, and chlorine (Br, F, and Cl) and 
                         hydrogen (H), based on the APUAMA software for calculating 
                         reaction rates and thermodynamic properties. From this, a decision 
                         was made to rewrite the APUAMA code into the Python language, 
                         which will allow greater fl exibility and further program 
                         functions. Among the improvements is the extraction of data from 
                         GAUSSIAN outputs, without the need for manual collection, 
                         eliminating the possibility of errors. In addition it provides a 
                         set of Python libraries for integral calculations such as (Sympy), 
                         used in tunneling corrections, achieving greater accuracy of 
                         results when compared to previous versions of APUAMA.",
          affiliation = "{Universidade de Campinas (UNICAMP)} and {Instituto Nacional de 
                         Pesquisas Espaciais (INPE)}",
             language = "pt",
                pages = "41",
                  ibi = "8JMKD3MGP3W34T/49SRM92",
                  url = "http://urlib.net/ibi/8JMKD3MGP3W34T/49SRM92",
           targetfile = "Relatorio_Final_Joao_Pedro_Marretto_Helmeister.pdf",
        urlaccessdate = "16 jun. 2024"
}