The program sets a variety of parameters automatically. The parameters include:
In the program, the potential, V, is assumed to follow:
where:
A brief explaination of how these terms arise is given in potentia.htm
For further information about applications of this program please look in Chapter 9 of R. I. Masel, Principles of Adsorption and Reaction on Solid Surfaces, Wiley 1996 or Chapter 8 of R. I. Masel, Kinetics and Catalysis, Wiley 2000