Minimum energy path , direct molecular

The accurate calculation of the energy profiles along the minimum-energy path on molecular PES by the established numerical methods cannot be itself regarded as a theory, but rather as a computer experiment. In fact, most of the activity of theoretical chemists has been directed not towards an understanding of chemistry, if that term is to imply the rules governing reactions, but towards an understanding of physical properties of static molecular systems. In the past, the use of simplified... 

Minimum energy path (MEP), direct molecular dynamics, theoretical background, 358-361... 

Huge amount of studies by means of molecular orbital (MO) calculations have been reported in the literature, which calculate the structures of reactants, products, reactive intermediates, and TSs of possible reaction pathways, as well as minimum energy paths from the TSs to both the reactant and product sides on the potential energy surface (PES). The information thus obtained, together with experimental findings, has been used to deduce reaction mechanisms. The combined use of experiment and MO calculations has become a common method for physical organic chemists. However, it should be noted that the calculated structures and energies are at OK and that therefore the information obtained from MO calculations may not directly be related to experimental observation at a finite temperature. 

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