Our research goals are to study the transfer of energy in collisions between a rare gases (like argon) and small molecules (in this case HCN). Basically, we throw an argon atom at HCN and try to determine whether the H will change its position (a process known as isomerization).
The potential eneries of various argon-HCN interactions are determined using classical trajectory calculations.
This graph is like a contour map of the potential energy of the Ar-CNH system as the distance between Ar and CNH varies (along the y-axis), and the angle of approach of Ar to CNH changes (along the x-axis).
Graphs like this help us understand the fundamental nature of interactions associates with these types of collisions.
The potential energies used to construct this map were calculated using Gaussian 98 software.
