DISSOCIATIVE ADSORPTION OF H-2 ON CU(110) - A MIXED QUANTUM-CLASSICAL STUDY

A mixed quantum-classical approach is used to study the dissociative sticking of H-2 on Cu(110). The method includes all six molecular degrees of freedom: three quantum mechanically and three classically. Dissociation probabilities are computed as a function of translational energy for several rotational and vibrational states. These results are averaged together to compute total dissociative sticking probabilities for both hot nozzle and seeded beam conditions. The contributions of various types of motion to dissociation are discussed. The nature of rotational orientation during dissociation is also examined.