Resumo

RUVALCABA, Ricardo; GUERRERO-SANCHEZ, Jonathan  e  TAKEUCHI, Noboru. Analysis of the vibrational properties of crotonaldehyde: DFT vs MD. Mundo nano [online]. 2022, vol.15, n.29, e00051.  Epub 15-Ago-2022. ISSN 2448-5691.  https://doi.org/10.22201/ceiich.24485691e.2022.29.69707.

Molecular dynamics (MD) and density functional theory (DFT) are currently the most widely used theories in computational materials science. Both have different scopes and applications, but they converge in certain areas. The present work makes a comparison and contrast between the accuracy of both theories to model the infrared spectrum of a simple but representative organic molecule: crotonaldehyde. An analysis of the energies, bond distances, and vibrational frequencies and intensities is carried out to determine the advantages and disadvantages of each theory in this calculation frame.

Palavras-chave : infrared spectra; density functional theory; molecular dynamics.

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