The Potential

When I originally wrote this program, I used a potential energy surface for the reaction

H + FH => HF + H

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:






Click here for instructions about how to use ReactMD


There is more information on the ReactMD website.
Click here to visit the ReactMD website

Click here for updates to the documentation

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