Computation of the Restoring Free Energy (AG/)
Here, the contribution to the restoring free energy can be divided into two parts, namely (AG/) and (AG,*IS), where the former implies the electrostatic energy due to the component in the solution and the latter explains the change in energy when the molecule is taken from a conductor to a solvent. These are mathematically defined as below:
Both the energies in COSMO conductor and vacuum optimization can be obtained as per the procedures mentioned in Sections 3.2.2 and 3.2.1, respectively. For example, the total energy in the conductor, as per Figure 3.3, is
'Total energy corrected [a.u.] = -193.0450861463'. AG*/jes represents the restoring free energy for the movement of the solute from the conductor to real solvent. For a real conductor, AG*/* = 0, which implies that AG*/, = AG*IS. Hence, the major portion from now on will be the Segment Activity Coefficient (SAC) approach, which will involve the derivation of segment potential, as discussed in the next section.
