The so-called reaction path (RP) with respect to the potential energy or the Gibbs energy ("free enthalpy") is one of the most fundamental concepts in chemistry. It significantly helps to display and visualize the results of the complex microscopic processes forming a chemical reaction. This concept is an implicit component of conventional transition state theory (TST). The model of the reaction path and the TST form a qualitative framework which provides chemists with a better understanding of chemical reactions and stirs their imagination. However, an exact calculation of the RP and its...
The so-called reaction path (RP) with respect to the potential energy or the Gibbs energy ("free enthalpy") is one of the most fundamental concepts in...
This is a summary of modern chemical reaction theories in the light of the reaction path concept of potential energy hypersurfaces (PES). It presents a simple mathematical analysis of stationary and critical points of the PES and aims to provide the tools necessary for studying chemical reactions.
This is a summary of modern chemical reaction theories in the light of the reaction path concept of potential energy hypersurfaces (PES). It presents ...
