3. Chemical reaction analysis

We've seen that knowledge of the intrinsic reactivity of molecules is important for understanding the nature of interactions between reacting molecules, but it doesn't provide information about the process that takes place throughout a reaction coordinate. A chemical reaction occurs as a result of chemical events, the formation and breaking of chemical bonds, which take place in the process during which reactants are transformed into reaction products. The analysis and characterization of chemical events, in terms of the changes in the structural and electronic properties of the reactants that can be observed during the reaction, is the subject of this section.

In this context, it is first necessary to define a theoretical framework for modeling the evolution of chemical reactions. The transformation of reactants into reaction products is modeled by following the...