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
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.
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