IF - Trabalhos de Conclusão de Curso

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Navegando IF - Trabalhos de Conclusão de Curso por Assunto "DFT"

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    Hiperpolarizabilidades das moléculas Li-H3C4N2 · · ·Na2 e Li-H3C4N2 · · ·Ca: comparação entre resultados baseados em teoria do funcional da densidade e coupled cluster
    (Universidade Federal de Goiás, 2023-08-22) Costa, João Victor de Brito; Castro, Marcos Antônio de; Castro, Marcos Antônio de; Fonseca, Tertius Lima da; Osório, Francisco Aparecido Pinto
    Electrides and alkalides are materials with diffuse electrons, consequently presenting applications in several areas os physics. In this work, We present result in calculations of first and second hyperpolarizabilities of the lithium salt electride (Li-H3C4N2· · · Na2) and the calcium-doped lithium salt of pyridazine (Li-H3C4N2· · · Ca). The calculations intend to analyze wheter the density functional theory (DFT) returns good results, so we compared it to the CCSD method. The results obtained using DFT appear to be insufficient when it comes to calculate hyperpolarizabilities of molecules with diffuse electrons.
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    Substituições atômicas em derivados de para-nitroanilina visando a obtenção de grandes respostas óticas não lineares
    (Universidade Federal de Goiás, 2024-01-30) Corsino, Carlos Eduardo da Silva Pierre; Castro, Marcos Antônio de; Castro, Marcos Antônio de; Silva, Ladir Cândido da; Pontes, Renato Borges
    In this work, two new molecules with significant hyperpolarizability values are proposed. Both are derived from para-nitroaniline, with substitutions or additions of lithium and beryllium atoms. These molecules prove to be promising, exhibiting hyperpolarizability values considerably higher than the original molecule and demonstrating remarkable stability compared to the literature. Additionally, a study of functionals was conducted to determine the most suitable choice in calculating nonlinear optical properties.