冷碰撞中的菲什巴赫共振:对最先进的从头算势能面进行基准测试。

IF 4.6 2区 化学 Q2 CHEMISTRY, PHYSICAL
Karl P Horn,Meenu Upadhyay,Baruch Margulis,Daniel M Reich,Edvardas Narevicius,Markus Meuwly,Christiane P Koch
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引用次数: 0

摘要

高质量的势能面是量子和经典动力学方法进行定量原子模拟的先决条件。PES有效性的最终测试需要与明智选择的实验观察结果进行比较。在这里,我们询问冷碰撞测量是否足够的信息来验证和区分强相互作用Ne-H2+系统的高水平,最先进的PESs。我们表明,测量涉及几个亚稳态中间态的过程的最终态分布足以识别正确捕获远程相互作用的PES。此外,我们表明,实验能量分辨率的适度增加将允许解析单个费什巴赫共振,并能够在短期和中期范围内对相互作用进行定量探测。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Feshbach Resonances in Cold Collisions: Benchmarking State-of-the-Art Ab Initio Potential Energy Surfaces.
High-quality potential energy surfaces (PESs) are prerequisites for quantitative atomistic simulations with both quantum and classical dynamics approaches. The ultimate test for the validity of a PES entails comparisons with judiciously chosen experimental observables. Here we ask whether cold collision measurements are sufficiently informative to validate and distinguish between high-level, state-of-the art PESs for the strongly interacting Ne-H2+ system. We show that measurement of the final state distributions for a process that involves several metastable intermediate states is sufficient to identify the PES that captures the long-range interactions properly. Furthermore, we show that a modest increase in the experimental energy resolution will allow for resolving individual Feshbach resonances and enable a quantitative probe of the interactions in the short and intermediate ranges.
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来源期刊
The Journal of Physical Chemistry Letters
The Journal of Physical Chemistry Letters CHEMISTRY, PHYSICAL-NANOSCIENCE & NANOTECHNOLOGY
CiteScore
9.60
自引率
7.00%
发文量
1519
审稿时长
1.6 months
期刊介绍: The Journal of Physical Chemistry (JPC) Letters is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, chemical physicists, physicists, material scientists, and engineers. An important criterion for acceptance is that the paper reports a significant scientific advance and/or physical insight such that rapid publication is essential. Two issues of JPC Letters are published each month.
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