Solvation as It Affects Potential Energy Surfaces

As tlie upper leg is a gas-phase quantity, it can be computed taking advantage of all of the technology discussed in earlier chapters. The two vertical legs, on the other hand, consist exclusively of free energies of solvation. Thus, the development of models to efficiently compute molecular solvation free energies has been a high priority. 

however, that this one-dimensional representation can be somewhat misleading if it is taken to be a computational protocol. The trouble is that the one-dimensional slice of 

Another situation that can complicate the interpretation of a reaction in solution by comparison to the gas phase involves a reaction tliat fails to have corresponding stationary points in the gas phase. If there is no stationary point in the gas phase, there is no real sense in talking about the free energy of solvation of the structure that exists in solution. A good example 

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