On apparent barrier-free reactions

  • Maikel Ballester UFJF
Keywords: Potential Energy Surface, Molecular dynamics


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.