Cálculos químicos quânticos e seus usos
DOI:
https://doi.org/10.33448/rsd-v10i8.17567Palavras-chave:
Teoria do funcional da densidade; Espectrometria de massas; Espectroscopia de infravermelho e Raman; Carbonização hidrotermal; Catálise heterogênea.Resumo
Neste trabalho, apresentamos estudos que utilizaram a química quântica como uma ferramenta de previsão comportamentos da química e da física molecular, que forneceram dados altamente precisos e quantitativos sobre sistemas moleculares. Iniciamos por rever a teoria da estrutura eletrônica baseada na função das ondas, enfatizando a hierarquia N-eletrônica da teoria dos pares-cluster e a hierarquia de um electrão de conjuntos de bases consistentes de correlação. Posteriormente, mostramos estudos realizados em diversas áreas da química em que os dados quânticos foram usados para estudar comportamentos de compostos em diversas áreas da química moderna. Uma grande vantagem do uso da química quântica computacional é a possibilidade de estudar mecanísticas que não são experimentalmente viáveis de serem executadas, mas os dados fornecidos por ela garantem grande confiabilidade dos dados apresentados. A química computacional se tornou uma ferramenta de grande utilidade na química moderna.
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