Semi-classical multi-dimensional study of the inelastic and reactive interaction of D2(v, j) with a non-rigid Cu(111) surface

Abstract

Classical trajectory and semi-classical wavepacket calculations on the dynamics of deuterium colliding with a Cu(111) surface have been performed. It is shown that both electron–hole pair and phonon excitation may be important dynamical aspects to include in the treatment. The calculations were carried out using an analytical potential surface fit to ab initio potential data. The lowest barrier height to dissociation on this surface is ca. 0.9 eV. This results in very small dissociation probabilities at energies below 1 eV. It is shown that a potential-energy surface with a barrier of ca. 0.5 eV is more reasonable if agreement with recent experimental data is to be obtained.