@PhDThesis{Cruz:2020:ReSuEn,
               author = "Cruz, Ana Claudia Pinheiro da Silva",
                title = "Representa{\c{c}}{\~a}o da superf{\'{\i}}cie de energia 
                         potencial e estudo a partir da perturba{\c{c}}{\~a}o com 
                         simetria adaptada para os sistemas H2O-X2 e H2O-HX, com X = H, F, 
                         Cl e Br",
               school = "Instituto Nacional de Pesquisas Espaciais (INPE)",
                 year = "2020",
              address = "S{\~a}o Jos{\'e} dos Campos",
                month = "2019-09-09",
             keywords = "superf{\'{\i}}cie de energia potencial, H2O...X2, H2O...HX, 
                         expans{\~a}o harm{\^o}nica, liga{\c{c}}{\~o}es de 
                         hidrog{\^e}nio e halog{\^e}nio, potential energy surface, 
                         harmonic expansion, hydrogen and halogen bonds.",
             abstract = "Neste trabalho descrevemos as superf{\'{\i}}cies de energia 
                         potencial (SEP) por meio de expans{\~a}o harm{\^o}nica 
                         hiperesf{\'e}rica como fun{\c{c}}{\~a}o da dist{\^a}ncia 
                         radial entre os centros de massa das mol{\'e}culas nos sistemas 
                         H2O...X2 e H2O...HX, onde X representa os {\'a}tomos H, F, Cl ou 
                         Br, com sua orienta{\c{c}}{\~a}o m{\'u}tua considerada como uma 
                         contribui{\c{c}}{\~a}o externa dependendo dos {\^a}ngulos 
                         polares e de diedro, e outra interna dependendo do {\^a}ngulo 
                         azimutal descrevendo a posi{\c{c}}{\~a}o do {\'a}tomo de 
                         oxig{\^e}nio na mol{\'e}cula de {\'a}gua. Limitamos nossas 
                         considera{\c{c}}{\~o}es a intera{\c{c}}{\~o}es 
                         n{\~a}o-reativas, assumindo que as liga{\c{c}}{\~o}es 
                         interat{\^o}micas das duas mol{\'e}culas que interagem entre si 
                         s{\~a}o consideradas r{\'{\i}}gidas em sua posi{\c{c}}{\~a}o 
                         de equil{\'{\i}}brio no estado fundamental eletr{\^o}nico, 
                         reduzindo o n{\'u}mero de graus de liberdade de nove para cinco. 
                         Desta maneira, para determinar as energias foram realizados 
                         c{\'a}lculos de estrutura eletr{\^o}nica (c{\'a}lculo ab 
                         initio) utilizando o c{\'o}digo (programa Molpro10) 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, com a 
                         aproxima{\c{c}}{\~a}o de Born-Oppenheimer, com c{\'a}lculos 
                         {"}single point{"} dentro da metodologia supramolecular. 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. O ajuste das energias eletr{\^o}nicas 
                         obtidas para descrever a SEP anal{\'{\i}}tica deu-se 
                         atrav{\'e}s da fun{\c{c}}{\~a}o de Rydberg generalizada de 
                         quinto grau. Completamos a an{\'a}lise dos perfis 
                         energ{\'e}ticos com c{\'a}lculos via Metodologia SAPT. ABSTRACT: 
                         In this thesis, we describe the potential energy surfaces (PES) by 
                         means of functional spherical harmonic expansion as a function of 
                         the radial distance between the mass centers of the molecules in 
                         complexes H2O...X2 and H2O...HX, where X represents the H, F, Cl 
                         or Br atoms, with their mutual orientation considered as an 
                         external contribution depending on the polar and dihedral angles, 
                         and an inner one depending on the azimuth angle describing the 
                         position of the oxygen atom in the water molecule. We limit our 
                         considerations to non-reactive interactions by assuming that the 
                         interatomic bonds of the two interacting molecules are considered 
                         rigid in their equilibrium position in the electronic ground 
                         state, reducing the number of degrees of freedom from nine to 
                         five. In this way, to calculate the energies, electronic structure 
                         calculations (ab initio calculation) were performed using the code 
                         (program Molpro10) that solves the electronic Schr{\"o}dinger 
                         equation for predefined positions of the nuclei, with the 
                         approximation of Born-Oppenheimer, with {"}single point{"} 
                         calculations within the supramolecular methodology. For this type 
                         of development, the leading configurations were chosen with 
                         physical and geometric considerations, where the geometries of the 
                         complexes are kept frozen in the equilibrium position. The fit of 
                         the electronic energies obtained to describe the analytical PES 
                         occurred through the function of generalized fifth-degree Rydberg. 
                         We completed the analysis of the energy profiles with SAPT 
                         Methodology calculations.",
            committee = "Barreto, Patr{\'{\i}}cia Regina Pereira (presidente/orientadora) 
                         and Granato, Enzo and Abramof, Eduardo and Machado, Francisco 
                         Bolivar Correto and Albernaz, Alessandra Ferreira",
         englishtitle = "Representation of potential energy surface and simmetry-adaptated 
                         perturbation theory estudy for H2O-X2 and H2O-HX systems, with X = 
                         H, F, Cl, Br.",
             language = "pt",
                pages = "128",
                  ibi = "8JMKD3MGP3W34R/3U5GHH9",
                  url = "http://urlib.net/ibi/8JMKD3MGP3W34R/3U5GHH9",
           targetfile = "publicacao.pdf",
        urlaccessdate = "27 abr. 2024"
}