The inelastic scattering of D₂ and HD molecules impinging on a graphite surface in well-defined initial roto-vibrational states has been studied by using the computational setup recently developed to characterize important selectivities in the molecular dynamics occurring at the gas-surface interface. In order to make an immediate comparison of determined elastic and inelastic scattering probabilities, we considered for D₂ and HD molecules the same initial states, as well as the same collision energy range, previously selected for the investigation of H₂ behaviour. The analysis of the back-scattered molecules shows that, while low-lying initial vibrational states are preserved, the medium-high initial ones give rise to final states covering the complete ladder of vibrational levels, although with different probability for the various cases investigated. Moreover, propensities in the formation of the final rotational states are found to depend strongly on the initial ones, on the collision energy, and on the isotopologue species.

通过使用最近开发的用于表征在气体-表面界面处发生的分子动力学的重要选择性的计算装置，研究了以明确定义的初始旋转振动状态撞击到石墨表面的D ₂和HD分子的非弹性散射。为了立即比较确定的弹性和非弹性散射概率，我们为D ₂和HD分子考虑了先前选择用于研究H ₂的相同初始状态和相同的碰撞能量范围。行为。对反向散射分子的分析表明，虽然保留了低位的初始振动状态，但中高的初始振动状态会产生覆盖整个振动水平阶梯的最终状态，尽管在各种情况下的概率不同。此外，发现形成最终旋转状态的倾向强烈依赖于初始旋转状态，碰撞能量以及同位素同位素物种。