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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >The semiclassical and quantum-classical approaches to elementary surface processes: dissociative chemisorption and atom recombination on surfaces
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The semiclassical and quantum-classical approaches to elementary surface processes: dissociative chemisorption and atom recombination on surfaces

机译：基本表面过程的半经典和量子经典方法：表面上的解离化学吸附和原子重组

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摘要

In recent decades, theoretical techniques known in gas-phase scattering theory and quantum chemistry have been extended and applied to the interactions of atoms/molecules with surfaces. As a consequence, due also to the accessibility of powerful computational resources, great progress has been made in the atomistic simulation of molecular surface processes. The complexity of the effects and phenomena that have to be taken into account remains, however, high and is generally not fully tractable even for elementary surface processes. Consequently, the dynamics of heterogeneous systems is treated with different collisional schemes to different degrees of accuracy. In particular, within the semiclassical collisional approach, some of the most important features of the molecule-surface interactions can be treated quite accurately, including the energy-exchange mechanisms between the adsorbate and the substrate.
机译：近几十年来，气相散射理论和量子化学中已知的理论技术已经扩展并应用于原子/分子与表面的相互作用。结果，由于强大的计算资源的可访问性，在分子表面过程的原子模拟中也取得了很大的进步。但是，必须考虑到的影响和现象的复杂性仍然很高，即使对于基本的表面处理也通常难以完全解决。因此，使用不同的碰撞方案以不同的精度对异构系统的动力学进行了处理。特别地，在半经典碰撞方法中，可以非常准确地处理分子-表面相互作用的一些最重要的特征，包括被吸附物和基质之间的能量交换机制。

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