Inertial polarization potential

In dielectric continuum theory, the solute density is placed in a cavity embedded in a dielectric continuum solvent characterized by the electronic and inertial dielectric constants Ego and , respectively. Typically, the solvent polarization potential field is assumed to respond linearly to the change in solute charge density. The free energy of the system for fixed solute nuclei is a functional of the solvent inertial polarization potential field... 

The matrix elements of the Hamiltonian H (r ) are defined in Eq. 10. The last term in Eq. 27 represents the interaction of the solute with the inertial polarization potential field of the solvent. (As discussed above, the transformed self-energy includes the interaction of the VB state la with the inertial polarization of the solvent.)... 

The previous work of Cukier and coworkers [7, 12] differs from the formulation described in this chapter in a number of fundamental ways. In contrast to the multistate continuum theory described in this chapter, Cukier and coworkers did not calculate mixed electronic/proton vibrational free energy surfaces as functions of two solvent coordinates. Instead, they calculated solvated proton potentials obtained by the assumption that the inertial polarization of the solvent responds instantaneously to the proton position. (This is the limit opposite to the standard adiabatic limit of the fast proton vibrational motion responding instantaneously to... 

This work corresponds to the creation of such a nonequilibrium polarization of the inertial subsystem that would bgcome equilibrium polarization if the charge of the first ion were Ae, and that of the second were equal and opposite to it, i.e. -Ae, Ae being an arbitrary quantity. On the potential diagram, each value of Ae has its... 

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