Assignment Solutions in Physics, Physical Chemistry, Astrophysics, Computer Simulation, and Numerical Calculation

Markus Model for a Charge-Transfer Reaction

Question: Consider a simple model for a charge-transfer reaction that describes it as a motion along some reaction coordinate x, i.e., a Markus model. The energies of reactants and products are then given by

where ∆H is an enthalpy of the reaction. a) Find the expression for the activation energy in terms of a, R, and ∆H. b) What is the activation energy in the limits of R<< 1 and R>> 1? c) At what enthalpy of the reaction the activation barrier for the reaction disappears? d) When the heat of reaction is small the activation energy can be written as,

Express the parameters α and β in terms of a and R.

Solution: a) Activation energy is the difference between the energy at intersection point of reactants and products curves…….