Continuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects

Leontyev, I VVener, M VRostov, IvanBasilevsky, M VNewton, Marshall D2015-12-132015-12-130021-9606http://hdl.handle.net/1885/77001The 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.Keywords: Boundary conditions; Charge transfer; Computer simulation; Continuum mechanics; Electric charge; Electric fields; Electrostatics; Mathematical models; Molecular dynamics; Permittivity; Poisson equation; Solvents; Solvation effects; High energy physicsContinuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects200310.1063/1.16059442015-12-11