2023-09-082023-09-082023-08-22COSTA, João Victor de Brito. Hiperpolarizabilidades das moléculas Li-H3C4N2 · · ·Na2 e Li-H3C4N2 · · ·Ca: comparação entre resultados baseados em teoria do funcional da densidade e coupled cluster. 2023. 44 f. Trabalho de Conclusão de Curso (Bacharelado em Física) - Instituto de Física, Universidade Federal de Goiás, Goiânia, 2023.http://repositorio.bc.ufg.br/handle/ri/23596Electrides 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.porAcesso AbertoElectridesDFTHiperpolarizabilidadesHyperpolarizabilitiesTCC