Detailed Chemical Kinetic Modeling: Chemical Reaction Engineering of the Future

Publisher Summary

A chemical reaction can be viewed as occurring via the formation of an excited state that can be any one of the degrees of freedom of the collection of N atoms. That is, translational, rotational, vibrational, and electronic excitation can lead to a chemical reaction. Most elementary chemical reactions can be categorized as unimolecular or bimolecular events. However, further phenomenological classification is useful for the development of detailed chemical kinetic models to estimate rate parameters for new reactions by analogy to similar reactions in the same phenomenological class. The transition state would be stable to all geometric deformations except the reaction coordinate, which may be a bond distance, bond angle, or dihedral angle, depending on the nature of the reaction for simple molecules. However, when large molecules are involved, such as those observed in biochemical reactions, complex reaction coordinates are possible. That is, the minimum energy path between the reactants and the products may not be represented by a simple reaction coordinate, but may involve a concerted deformation of bonds, bond angles, and dihedral angles.