Reactivity contour plots

Fig. 10.16. Simulation of a chemical reactive mixture, (a) Instantaneous fields of the solids volume fraction and the particle velocity vectors after 50 seconds, (b) Contour plot of an instantaneous dry H2 mole fraction field during start up of the process, 5 seconds after the reactants enter the column and 10 seconds after the start up of the flow. The consistent gas velocity vector field is given in the same plot.

More quantitative evidence for the charge transfer mechanism comes from self-consistent calculation of on Mg (Norskov et al 1981 Norskov and Besenbacher 1987). Calculated interaction energies are shown in the contour plot in Fig. 17. The vertical axis is Z and the horizonal axis is r. The energies in eV are calculated relative to those of the free H atoms. One immediately sees the various possible characteristics of a reactive PES ... 

Contour plots of the molecular electric potential are useful in the interpretation of molecular association and reactivity. Figure 2 shows a simple example of a contour plot for the water molecule based on the 6-31G " wave-function, The figure also shows difference contours to the electric potential... 

The motion on the PES corresponds to an interchange of potential and kinetic energies and asymptotically rearrangement of particles in a reactive collision. For a given / , we can plot the time variation of the coordinates on the top of the PE contours as shown in Fig. 9.25. These are called the trajectories and their behavior would tell as about molecular collisions. 

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