Molecular Response Functions for the Polarizable Continuum Model by Roberto Cammi

Author:Roberto Cammi
Language: eng
Format: epub
Publisher: Springer International Publishing, Cham

(3.2)

where is the Hamiltonian of the isolated molecule, is the potential energy term representing the solute-solvent electrostatic interaction, and is a generic time-dependent external perturbation.2

In Eq. (3.2), represents the polarization charges induced by the solute on the boundary of the cavity hosting the solute within the dielectric medium representing the solvent, the dot represents a vectorial inner product, and is a vectorial operator representing the electrostatic potential of the solute at the boundary cavity. The solvent polarization charges collected in depend parametrically on time, as they are determined to by the first-order density matrix of the molecular solute; the most general form of must take into account of the non-equilibrium solvation effects related to the intrinsic dynamics of solvent polarization.

In the presence of a generic time-dependent perturbation , the time-dependent polarization charges may be formally defined as:

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