Calculating Rates of Chemical Processes Using Transition State Theory

CALCULATING RATES OF CHEMICAL PROCESSES USING TRANSITION STATE THEORY 

You now have enough experience with DFT calculations to imagine how calculations could be performed that would be relevant for each of the three examples listed above. For instance, DFT calculations could be used to determine the relative energy of various kinds of lattice defects that could potentially exist in a solid material. Similar calculations could be used to determine the equilibrium positions of reactive molecules on the surfaces of ice crystals that could be thought of as mimics for polar stratospheric clouds. 

Density Functional Theory A Practical Introduction. By David S. Sholl and Janice A. Steckel Copyright 2009 John Wiley Sons, Inc. 

But these calculations only give information on minimum energy states. In the language introduced in Chapter 5, these calculations give only OK information. This is a bit too cold even for polar stratospheric clouds  

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