Publicou!

Figura 1: Gráfico de energia de conformação de Butano. Fonte: Asaf. 

O discente Asaf Ribas publica artigo científico na Revista Eletrônica Scientia Amazonia sobre estudos de conformação molecular baseado no método da Teoria do Funcional de Densidade (DFT).

O aluno desenvolve atividades de iniciação científica. Nos úlitmos tem estudado sobre técnicas espectroscópicas de caracterização, espectroscopias Raman e no Infravermelho, além de trabalhos com foco em cálculos computacionais na análise molecular. Atualmente é orientado pelo professor do departamento de Física da UNIR em Ji-Paraná, Prof. Dr. Quesle Martins. 

Confira o resumo do artigo Intitulado DFT method in the investigation of Butane (C₄H₁₀): Its energy conformation, vibrational modes and theoretical Raman spectrum

"Density Functional Theory (DFT) has been applied in the process of vibrational investigation and total energy conformation in Butane gas. Density Functional Theory (DFT) is among the most popular and versatile methods available for studies of computational chemistry and state physics. solid. The function of a time-independent determination time reserve system of many electrons and fundamental nucleus. The DFT signatures were important to define the vibrational energy of the largest, H6, mainly O=C, C=C, C, present in the gas and the smallest being: (1352684x10⁵ KJ/mol) and (-6.13500585x10⁵ KJ/mol) . Through the DFT method, it was possible to find and visualize an optimized geometry of the molecule under study. Raman is known to be a spectrum of a kind of identity, an RG of the molecule, containing its unique characteristics. Through the theoretical Raman spectrum it was possible to identify the vibrational stretching mode: symmetrical and asymmetrical and the angular deformation mode: symmetrical in the plane (scissors) and Angular asymmetrical in the plane (swing)."

CONFIRA O ARTIGO NA ÍNTEGRA!