NEW INSIGHT INTO MODELING REACTION RATE OF MOLECULAR REACTION DYNAMICS

The critical problem of thermodynamics-based transition state theory is uncovered, which is found to cause the erroneous conclusion and inference of physical significance concerning the change of entropy and enthalpy due to the creation of transition complex. A novel approach combining the essences of two basic theories of collision and classical transition state is proposed, not only solving the critical problem but also providing the new insight into understanding the physical significances of rate constant of molecular reaction dynamics. This proposed model has been validated. The calculated values of entrance channel barrier energy are reasonable in comparing to those in the existing literature.