Al（111）非绝热O2解离的特征：第一性原理最少开关研究
Signatures of nonadiabatic O2 dissociation at Al(111): First-principles fewest-switches study
摘要：
最近，自旋选择规则被用来解释测量和计算的分子氧与Al（111）反应的吸附概率之间的差异。在这项工作中，我们检查的影响，非绝热自旋跃迁的动力学系统的第一性原理。为此目的，在两个不同的势能面上的运动与不同的自旋组态和它们之间可能的过渡检查通过最少开关算法。在这个框架内，我们特别关注这种自旋跃迁对分子束实验可观测量的影响。在此基础上，我们提出了实验装置，可以验证这种转变的发生，并讨论其可行性。
英文摘要：
Recently, spin selection rules have been invoked to explain the discrepancy between measured and calculated adsorption probabilities of molecular oxygen reacting with Al(111). In this work, we inspect the impact of nonadiabatic spin transitions on the dynamics of this system from first principles. For this purpose the motion on two distinct potential-energy surfaces associated to different spin configurations and possible transitions between them are inspected by means of the Fewest Switches algorithm. Within this framework we especially focus on the influence of such spin transitions on observables accessible to molecular beam experiments. On this basis we suggest experimental setups that can validate the occurrence of such transitions and discuss their feasibility.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
