On apparent barrier-free reactions

Autores/as

  • Maikel Ballester UFJF

DOI:

https://doi.org/10.34019/2674-9688.2020.v3.30967

Palabras clave:

Potential Energy Surface, Molecular dynamics

Resumen

Rate coefficients of bi-molecular chemical reactions are fundamental for kinetic models. The rate coefficient dependence on temperature is commonly extracted from the analyses of the reaction minimum energy path. However, a full dimension study of the same reaction may suggest a different asymptotic low-temperature limit in the rate constant than the obtained from the energetic profile.

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Publicado

2020-11-28