Tutorials in Molecular Reaction Dynamics

Department of Chemistry University of Oxford

​    1.  Using conservation of energy and momentum perpendicular to the surface, derive the classical

         expression for the energy exchange ΔE (Eq. (10.8)) when a gas phase species, mass mg, strikes a

         surface cube, of mass ms, where μ = mg/ms, with a translational energy Ei along the surface normal.

 

    2.  Assuming a physisorption well can be represented by an attractive well of depth W followed by a

         repulsive hard wall, show that the classical condition for trapping is given by Ei = 4μW/(1 - μ)2

         (Eq. (10.9)).

 

    3.  Assuming that a molecule can be adsorbed only when its translational energy towards the surface is

         greater than some critical value E0, i.e. S = 0 for E0 and S = 1 for ≥ E0, derive an expression for

         the average energy release along the surface normal 〈Ez〉  (Eq. (10.15)). Hence find the limiting behaviour

         for a sticking threshold ​E​0 = 0 or E0 » kBT​. Hint use Eq. (10.13) to calculate 〈​EP(E)/P(E)〉.

 

    4.  Assuming the adsorption probability S(E, θ) is unity about some critical normal energy E0 cos2θ, derive

         the expression for the anticipated angular distribution P(θT) (Eq. (10.17)). 

         [Hint: This requires integrating Eq. (10.16) with appropriate limits for E(θ).]            

 

         Above Problems are available as a PDF to print

 

         Solutions to Chapter 10 Problems