| dc.description |
The semirigid vibrating rotor target (SVRT) model proposed by Zhang [J. Chem. Phys. 111 (1999) 3929] is applied to study the dynamics of dissociative adsorption for CH<sub>4</sub> on a flat and static Ni(100) surface. The molecule CH<sub>4</sub> is treated as a semirigid vibrating rotor CH<sub>3</sub>-H, and the London–Eyring–Polanyi–Sato potential energy surface is utilized. The numerical calculation for the reaction system is carried out by using the time-dependent wave packet approach, and the propagation of wave packets is obtained by the split-operator method. The results demonstrate many important properties of the CH<sub>4</sub> molecule dissociation process on the metal Ni. The dissociation probability is a strongly increasing function of the incident kinetic energy, and is enhanced significantly when the molecule CH<sub>4</sub> is excited, which denotes the clear vibration-excitation effect, as observed in the molecular beam studies of Holmblad et al. [J. Chem. Phys. 102 (1995) 8255] The isotopic effect is also studied for molecules CH<sub>4</sub> and CD<sub>4</sub> at the ground rovibrational states. |
