Quantum and classical dynamics of H 2 scattering from Pd(111) at off-normal incidence

摘要: We have used the classical trajectory and time-dependent wave packet methods to study dissociative adsorption, rotational excitation diffraction of ${\mathrm{H}}_{2}$ colliding with Pd(111) surface at off-normal incidence. Both make use a potential energy obtained from density functional theory calculations. The incidence energies investigated vary $140\phantom{\rule{0.3em}{0ex}}\text{to}\phantom{\rule{0.3em}{0ex}}230\phantom{\rule{0.3em}{0ex}}\mathrm{meV}$. show that, for fixed above $\ensuremath{\simeq}100\phantom{\rule{0.3em}{0ex}}\mathrm{meV}$, adsorption decreases angle. also that molecules are reflected in an excited state take most normal component incident translational energy. First-order peaks, particular out-of-plane ones, found be comparable specular peak, agreement recent experimental results. In cases, quantum results fair agreement, which confirms dynamics can analyze scattering by metal surfaces incidence, including diffraction.