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Resumo: QUÍMICA TEÓRICA: ESTRUTURA, ENERGÉTICA, ESPECTROSCOPIA, CINÉTICA E DINÂMICA QUÍMICA
Aplicações de métodos da química quântica na investigação de aspectos estruturais, energéticos, espectroscópicos, cinéticos e de dinâmica química em sistemas de diferentes graus de complexidade. A crescente exatidão na descrição teórica de propriedades moleculares vem validar o poder de previsão de metodologias mais elaboradas e sua relevância como ferramentas essenciais em pesquisas básicas. Servindo-nos do estado-da-arte na área, dirigimos nossas pesquisas para: (1) descrição espectroscópica de sistemas di- e triatômicos; (2) caracterização termodinâmica e cinética de sistemas reativos de espécies relevantes para a química atmosférica e processos de combustão;(3) modelagem de superfícies do silício e do diamante e de reações de átomos e moléculas simples nessas superfícies;(4)construção de superfícies de energia potencial completas de sistemas triatômicos. Em educação, interessa-nos problemas ligados a conflitos conceituais e de linguagem decorrentes da extensão da experiência macroscópica para o domínio quântico e também o uso da história da química como recurso pedagógico.
Summary: THEORETICAL CHEMISTRY: STRUCTURE, ENERGETICS, SPECTROSCOPY, AND CHEMICAL KINETICS AND DYNAMICS
Application of quantum chemistry in the investigation of structural, energetic, spectroscopic, and chemical kinetics and dynamics aspects of systems of varying degrees of complexity. The increasing accuracy in the theoretical description of molecular systems is validating the predictive power of elaborated methodologies and their relevance as essential tools in basic research. Making use of state-of-the-art methodologies, our research interests are focused on: (1) spectroscopic description of di- and triatomic systems; (2) thermodynamic and kinetic characterization of reaction systems of relevance to atmospheric chemistry and combustion processes; (3) modeling of surfaces of silicon and diamond and the reaction of these surfaces with atoms and simple molecules; (4) construction of full potential energy surfaces of triatomic systems. In chemical education, we are concerned with problems of conceptual and language conflicts resulting from the extension of macroscopic experience into the quantum domain, and also in the use of the history of chemistry as a pedagogical tool.
Produção científica:
Curriculo (Sistema Lattes - CNPq)
Curriculo (Sistema Researcher ID)
Publicações:
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Gonçalves dos Santos, Levi; de Oliveira-Filho, Antonio Gustavo S.; Ornellas, Fernando R.. The electronic states of TeH+: A theoretical contribution. The Journal of Chemical Physics, v. 142, p. 024316, 2015.
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De Lima, José Carlos Barreto; Alves, Tiago Vinicius;de Oliveira-Filho, Antonio Gustavo S.; Ornellas, Fernando R.. The low-lying electronic states of BeI: Accounting for spin-orbit effects on the energetic profile characterization and molecular properties. Chemical Physics Letters (Print), v. 623, p. 22-28, 2015.
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de Lima Batista, Ana Paula; De Oliveira-Filho, Antonio G.S.; Ornellas, Fernando R.. Ab initio characterization of the lowest-lying electronic states of the NaAs molecule. Computational and Theoretical Chemistry, v. 1064, p. 56-61, 2015.
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de Lima Batista, Ana Paula; Ornellas, Fernando R.. CASSCF and MRMP2 investigation of the interaction of arsenic adatoms with carbon dimers on the diamond (100)-2 1 surface. Surface Science, v. 641, p. 159-165, 2015.
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De Lima, José Carlos Barreto; Ornellas, Fernando R.. A theoretical contribution to the characterization of the low-lying electronic states of BeBr including spin-orbit effects. Journal of Molecular Spectroscopy (Print), v. 295, p. 1-6, 2014.
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de Oliveira-Filho, Antonio Gustavo S.; Ornellas, Fernando Rei; Bowman, Joel M. Quasiclassical Trajectory Calculations of the Rate Constant of the OH + HBr → Br + H2O Reaction Using a Full-Dimensional Ab Initio Potential Energy Surface Over the Temperature Range 5 to 500 K. Journal of Physical Chemistry Letters, v. 5, p. 140203142445000-712, 2014.
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Alves, Tiago Vinicius; Alves, Marcel Martins; Roberto-Neto, Orlando; Ornellas, Fernando R.. Direct dynamics investigation of the reaction S(3P)+CH4→CH3+SH(2Π). Chemical Physics Letters (Print), v. 591, p. 103-108, 2014.
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Alves, Tiago Vinicius; Ornellas, Fernando R.. Exploring the electronic states of iodocarbyne: a theoretical contribution. PCCP. Physical Chemistry Chemical Physics (Print), v. 16, p. 9530-9537, 2014.
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Aoto, Yuri Alexandre; Ornellas, Fernando R.. Perimetric coordinate system in potential energy surfaces, spline interpolations, and the study of triatomic reaction dynamics. Theoretical Chemistry Accounts (Print), v. 133, p. 1547, 2014.
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De Oliveira-Filho, Antonio G. S.; Ornellas, Fernando R.; Bowman, Joel M. Energy Disposal and Thermal Rate Constants for the OH + HBr and OH + DBr Reactions: Quasiclassical Trajectory Calculations on an Accurate Potential Energy Surface. The Journal of Physical Chemistry. A, v. 118, p. 12080-12088, 2014.
