When I originally wrote this program, I used a potential energy surface for the reaction
However, when I used the real potential energy surface for the reaction, I found that it was difficult to see how the atoms move. Consequently, This program uses a completely artificial potential:
where:
is the potential
is the A-B potential.
is the B-C potential.
is the potential for the direct A-C interaction.
is the extra potential which arises due to indirect A-C interactions. Physically, when A collides with B, the B-C wavefunction is distorted. The distortions push C away. See chapters 7, 8 and 10 of R. I. Masel, Kinetics and Catalysis, Wiley 2000
We then choose potential parameters to mimic the H-F-H potential energy surface except that we made the range of the potential about three times longer than in the H-F-H potential so the atomic motions were easier to see. This change also rounds out the potential so it is not so L-shaped (The H + FH potential is unusually L shaped).
In the program we assume that:
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