@MastersThesis{Cruz:2014:DeSuEn,
               author = "Cruz, Ana Claudia Pinheiro da Silva",
                title = "Desenvolvimento de superf{\'{\i}}cie de energia potencial para 
                         sistemas H2...X2 E H2...HX, COM X = H, F, Cl, Br",
               school = "Instituto Nacional de Pesquisas Espaciais (INPE)",
                 year = "2014",
              address = "S{\~a}o Jos{\'e} dos Campos",
                month = "2014-05-22",
             keywords = "superf{\'{\i}}cie de energia potencial, H2...X2, H2...HX, 
                         expans{\~a}o harm{\^o}nica, liga{\c{c}}{\~o}es de 
                         hidrog{\^e}nio, halog{\^e}nio, potential energy surface, 
                         H2...X2, H2...HX, harmonic expansion, hydrogen, halogen bonds.",
             abstract = "Neste trabalho, s{\~a}o desenvolvidos c{\'a}lculos de estrutura 
                         eletr{\^o}nica para a determina{\c{c}}{\~a}o das energias dos 
                         complexos \$H_{2}\$ ... \$X_{2}\$ e \$H_{2}\$ ... HX, onde X 
                         representa os {\'a}tomos H, F, Cl ou Br, a partir da 
                         Superf{\'{\i}}cie de Energia Potencial (SEP)em 
                         fun{\c{c}}{\~a}o da dist{\^a}ncia radial entre os centros de 
                         massa dos complexos e sua orienta{\c{c}}{\~a}o m{\'u}tua, 
                         {\^a}ngulos polares e de diedro. Para este tipo de 
                         desenvolvimento, foram escolhidas as configura{\c{c}}{\~o}es 
                         principais com considera{\c{c}}{\~o}es de ordem f{\'{\i}}sica 
                         e geom{\'e}trica, onde as geometrias dos complexos s{\~a}o 
                         mantidas fixas na posi{\c{c}}{\~a}o de equil{\'{\i}}brio. Os 
                         c{\'a}lculos \emph{ab initio} foram realizados utilizando 
                         c{\'o}digo de estrutura eletr{\^o}nica que resolve a 
                         equa{\c{c}}{\~a}o de Schr{\~o}dinger eletr{\^o}nica para 
                         posi{\c{c}}{\~o}es predefinidas dos n{\'u}cleos, usando a 
                         aproxima{\c{c}}{\~a}o de Born-Oppenheimer. Para a 
                         constru{\c{c}}{\~a}o da SEP, foi utilizado o programa MolprolO e 
                         c{\'a}lculos \${''}\$single point\${''}\$ dentro da 
                         metodologia supramolecular. A princ{\'{\i}}pio, o ajuste das 
                         energias eletr{\^o}nicas obtidas para se obter uma SEP 
                         anal{\'{\i}}tica se deu unicamente atrav{\'e}s da 
                         fun{\c{c}}{\~a}o de Rydberg generalizada de quinto grau. 
                         Posteriormente foram realizados novos ajustes utilizando outras 
                         fun{\c{c}}{\~o}es para justificar a escolha. Os resultados 
                         obtidos tamb{\'e}m foram comparados com dados de refer{\^e}ncias 
                         e as diferen{\c{c}}as encontradas ficaram dentro da precis{\~a}o 
                         qu{\'{\i}}mica aceit{\'a}vel, 1 kcal/mol. ABSTRACT: In this 
                         dissertation, electronic structure calculations are presented for 
                         the determination of the energies of the H2 ... X2 and H2 ... HX 
                         complexes, where X represent the H, F, Cl or Br atoms, from the 
                         Potential Energy Surface (PES), considered as a function of the 
                         radial distance between the mass centers of the complexes and 
                         their mutual orientation, polar angles and dihedral. For this type 
                         of development, the leading configurations were chosen where the 
                         geometries of the complexes are kept frozen in the equilibrium 
                         position. Ab Initio Calculations were performed using the 
                         electronic structure co de that solves the electronic 
                         Schr{\~o}dinger equation for preset positions of the nuclei, 
                         using the Born-Oppenheimer approximation. For the construction of 
                         the PES, the MolprolO program and calculations \${''}\$single 
                         point\${''}\$ within the supramolecular methodology was used. At 
                         first, fitting the electronic energies obtained to obtain an 
                         analytical PES occurred solely through function Rydberg 
                         generalized fifth degree. Subsequently new adjustments were made 
                         using other features to justify the choice. The results were ais o 
                         compared with reference data and the differences were within the 
                         acceptable chemical accuracy.",
            committee = "Barreto, Patr{\'{\i}}cia Regina Pereira (presidente/orientador) 
                         and Beloto, Antonio Fernando (orientador) and Castro, Joaquim 
                         Jos{\'e} Barroso de and Albernaz, Alessandra Ferreira",
         englishtitle = "Development of potential energy surface for H2...X2 and H2...HX 
                         systems, with X = H, F, Cl, Br.",
             language = "pt",
                pages = "165",
                  ibi = "8JMKD3MGP5W34M/3GAD77E",
                  url = "http://urlib.net/ibi/8JMKD3MGP5W34M/3GAD77E",
           targetfile = "publicacao.pdf",
        urlaccessdate = "27 abr. 2024"
}