The energy landscape for solvent dynamics in electron transfer reactions: A minimalist model

Y. Tanimura, V. B. P. Leite, J. N. Onuchic
2002 Journal of Chemical Physics  
Energy fluctuations of a solute molecule embedded in a polar solvent are investigated to depict the energy landscape for solvation dynamics. The system is modeled by a charged molecule surrounded by two layers of solvent dipolar molecules with simple rotational dynamics. Individual solvent molecules are treated as simple dipoles that can point toward or away from the central charge ͑Ising spins͒. Single-spin-flip Monte Carlo kinetics simulations are carried out in a two-dimensional lattice for
more » ... ifferent central charges, radii of outer shell, and temperatures. By analyzing the density of states as a function of energy and temperatures, we have determined the existence of multiple freezing transitions. Each of them can be associated with the freezing of a different layer of the solvent.
doi:10.1063/1.1488588 fatcat:oeme3jrdyzagberhdbk5eexx6m