Análisis de las propiedades vibracionales del crotonaldehído: DFT vs MD
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Resumo
La dinámica molecular (MD, por sus siglas en inglés) y la teoría del funcional de la densidad (DFT, por sus siglas en inglés) son actualmente las teorías más utilizadas en ciencia computacional de materiales. Ambas tienen alcances y aplicaciones distintas, pero convergen en ciertas áreas. El presente trabajo hace una comparación y contraste entre la exactitud de ambas teorías para modelar el espectro infrarrojo de una molécula orgánica sencilla pero representativa: el crotonaldehído. Se lleva a cabo un análisis de las energías, distancias de enlace, frecuencias e intensidades vibracionales para determinar las ventajas y desventajas de cada teoría en este marco de cálculo.
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Mundo Nano. Revista Interdisciplinaria en Nanociencias y Nanotecnología, editada por la Universidad Nacional Autónoma de México, se distribuye bajo una Licencia Creative Commons Atribución-NoComercial 4.0 Internacional.
Basada en una obra en http://www.mundonano.unam.mx.
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