Classical trajectory study of internal energy distributions in unimolecular processes

Energy flow in a molecular system such as CD3Cl or CD3H representing a chemical activation experiment is studied by the method of classical trajectories. A correlation function method is used to obtain energy distributions before and after the breakup of the activated molecule. The energy distribution in the final product is found to be randomly distributed for a surface with no exit channel barrier or strong intermode couplings. Nonrandom energy distributions result when these special forces are present. Product channel barriers result in an excess of translational energy and exit channel intermode couplings result in nonrandom vibrational distributions.