Details For A + BC ==> AB+ C

The reaction A +BC ==> AB + C is a simple ligand exchange reaction. The program simulates the reaction by picking initial positions and velocities for A, B and C and then integrating Newton's equations of motion to calculate what happens when the species interact. The program plots the trajectories of the atoms on a potential energy surface, a mass weighted potential energy surface, and animates the process. The program can also calculate reaction probabilities and other parameters.

Generally, the program examines the reaction

H +FH ==> HF + H

On a artificial potential energy surface which has some of the characteristics of the H+ FH potential energy surface, but has certain key differences:

For more details about the potential click here

The code allows a number of cases to be considered.

Once you choose the reaction A +BC ==> AB + C you also have to choose a case. The options are:

Details are given in the document cases.htm. Click here to see it.


Click here for instructions about how to use ReactMD to simulate A + BC ==> AB + C


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