Interpolated variaitional transition-state theory : Practical methods for estimating variational transition-state properties and tunneling contributions to chemical reaction rates from electronic structure calculations

@inproceedings{Angels1999InterpolatedVT,
  title={Interpolated variaitional transition-state theory : Practical methods for estimating variational transition-state properties and tunneling contributions to chemical reaction rates from electronic structure calculations},
  author={Angels and Gonzalez-L. afont and Thanh and N. Tryong and Donald and G.. and Truhlar},
  year={1999}
}
  • Angels, Gonzalez-L. afont, +4 authors Truhlar
  • Published 1999
In many cases, variational transition states for a chemical reaction are significantly displacedfrom a saddle point because of zero-point and entropic effects that depend on the reatition coordinate. Such displticemehts ai’e often controlled by the competition between the potential energy along the minimum-energy reaction path and the energy requirements of one or more vibrational modes whose frequencies show a large variation along the reaction path. In calculating reaction rates from… CONTINUE READING