Continuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects
The methodology for the computation of charge transfer reorganization energies was developed. The problem of a consistent separation of inertial and electronic polarization was also solved in a simple continuum electron transfer (ET) theories. The electrostatic component of experimental equilibrium solvation energies was obtained.
|Collections||ANU Research Publications|
|Source:||Journal of Chemical Physics|