On apparent barrier-free reactions

Authors

  • Maikel Ballester UFJF

DOI:

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

Keywords:

Potential Energy Surface, Molecular dynamics

Abstract

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.

Downloads

Published

2020-11-28