AVALIAÇÃO DE MÉTODOS QUÍMICO-QUÂNTICOS PARA A PREDIÇÃO DE PROPRIEDADES ELETRÔNICAS E ESTRUTURAIS
DOI:
https://doi.org/10.22481/exon.v10i2.20479Palavras-chave:
Química Computacional, Interações Não Covalentes, Entalpia de Reação e de Formação, Métodos Semiempíricos Quânticos, Métodos ab initio, DFTResumo
O desenvolvimento da química computacional ocorreu, sobretudo, nos últimos 40-50 anos paralelamente ao desenvolvimento dos computadores. Dada a dimensão assumida pela química computacional nos dias atuais, é bastante comum a ocorrência de trabalhos em que a teoria complementa o experimento. Dessa forma, a teoria acaba fornecendo informações valiosas para o entendimento de fenômenos complicados de serem explicados apenas com base na observação. Em decorrência da vastidão de níveis de teoria existentes, esse artigo de revisão tem por objetivo apresentar, descrever e discutir a aplicação de diferentes tipos de métodos computacionais para estudar os mais variados problemas voltados à química. No artigo é feita uma descrição bastante breve sobre os diferentes níveis de teoria, apresentando quando necessário, as equações básicas que são pertinentes para o seu entendimento. Através de um levantamento bibliográfico atualizado, é possível obter informações importantes sobre quais métodos utilizar em determinadas situações. Dentre os dados que serão discutidos, ênfase é dada em entalpia de formação e de isomerização de sistema ligados covalentemente ou por interações não covalentes.
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