NEW INSIGHT INTO MODELING REACTION RATE OF MOLECULAR REACTION DYNAMICS | Journal of Applied .....

The major flaw in thermodynamics-based transition state theory is revealed, which leads to erroneous conclusions and physical inferences about the change in entropy and enthalpy caused by the formation of transition complex. A novel solution is proposed that combines the essences of two main collision theories and a classical transition state, not only solving the critical problem but also providing new insight into the physical importance of molecular reaction dynamics rate constants. This proposed model has been tested and shown to be accurate. When compared to available literature, the computed values of entrance channel barrier energy are reasonable.

Please see the link :- https://www.ikprress.org/index.php/JACSI/article/view/6926