Dinâmica molecular e estrutura eletrônica em sistemas moleculares de interesse espacial e atmosférico

• Ano de defesa: 2023
• Autor(a) principal: Borges, Yago Gonçalves
• Tipo de documento: Tese
• Tipo de acesso: Acesso aberto
• Idioma: por
• Instituição de defesa: Universidade Federal do Espírito Santo; BR; Doutorado em Física; Centro de Ciências Exatas; UFES; Programa de Pós-Graduação em Física
• Palavras-chave em Português: Dinâmica; Quase-clássico; QCT-DMBE; Física
• Link de acesso: http://repositorio.ufes.br/handle/10/12685

Semi-classical dynamics calculations are performed using the QCT-DMBE and QCT-TSH methodology for the HN2 system. There are two works, one for the doublet state and the other for the quartet state of this molecule. In the first work we obtained a reaction constant 5 times greater than that obtained in the experiments. Despite this, the calculations performed are convincingly related to the experimental data. Another relevant result is that this was the first theoretical calculation in this electronic state from a QCT-DMBE perspective, we took advantage of it and also discussed the dependence of the reaction constant on temperature. In the second work, the rare exchange reaction of the quartet was studied. We obtain the reaction constant just as we did the recrossing study. In summary, theoretical calculations were carried out in molecular dynamics, in addition to a bibliographical review on the topic.