QMD energy transfer in the process of diatomic-surface collision

The dynamic process of a diatomic molecule collision with a thermally active has been studied in relation with vibrational motion of the incident molecule on the energy transfer between the molecule and the surface. The transitional degrees of freedom of the molecule for each vibrational level were propagated as wave packets in the time-dependent field due to the interaction with the substrate which was modeled by a cluster of atoms in a framework of the molecular dynamics (MD) method. It is found that a considerable amount of energy can be transferred from the surface to excite the transitional mode of molecule while the vibrational transfer is energetically prohibitive at low incident energies. The translational excitation (from 15 to 40% of the energy gain) is strongly dependent on the strength of the molecule-surface interaction and is a function of vibrational level