Sanz A S, Borondo F, Miret-Artés S
Departamento de Química, C-IX, Universidad Autónoma de Madrid, Cantoblanco-28049 Madrid, Spain.
J Chem Phys. 2004 May 8;120(18):8794-806. doi: 10.1063/1.1683136.
In this work, a full quantum study of the scattering of He atoms off single CO molecules, adsorbed onto the Pt(111) surface, is presented within the formalism of quantum trajectories provided by Bohmian mechanics. By means of this theory, it is shown that the underlying dynamics is strongly dominated by the existence of a transient vortitial trapping with measurable effects on the whole diffraction pattern. This kind of trapping emphasizes the key role played by quantum vortices in this scattering. Moreover, an analysis of the surface rainbow effect caused by the local corrugation that the CO molecule induces on the surface, and its manifestation in the corresponding intensity pattern, is also presented and discussed.
在这项工作中,我们在由玻姆力学提供的量子轨迹形式体系内,对吸附在Pt(111)表面的单个CO分子与He原子的散射进行了全面的量子研究。借助该理论,结果表明,潜在动力学强烈受瞬态涡旋俘获的影响,这种俘获对整个衍射图样具有可测量的效应。这种俘获强调了量子涡旋在该散射中所起的关键作用。此外,还给出并讨论了由CO分子在表面引起的局部起伏所导致表面彩虹效应及其在相应强度图样中的表现。