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首页> 外文期刊>Physical Review, A. Atomic, molecular, and optical physics >Comparative study of strong-field ionization in laser-irradiated F-2 and other diatomic molecules: Density-functional-theory-based molecular strong-field approximation
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Comparative study of strong-field ionization in laser-irradiated F-2 and other diatomic molecules: Density-functional-theory-based molecular strong-field approximation

机译：激光辐照的F-2和其他双原子分子中强场电离的比较研究：基于密度泛函理论的分子强场近似

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摘要

The puzzling phenomenon of no suppression observed in experiments on strong-field ionization of laser-irradiated diatomic F-2 molecules (as compared to its atomic counterpart Ar of nearly equal ionization potential) is addressed within the velocity-gauge formulation of molecular strong-field approximation (SFA). The approach essentially exploits the density-functional-theory (DFT) method applied for numerical composition of initial (laser-free) molecular states using the modified van Leuwen-Baerends (LB-alpha) intramolecular binding potential, which incorporates both the exchange and correlation local-spin-density approximation (LSDA) potentials and also allows for construction of initial (laser-free) wave function correctly reproducing molecular and/or atomic valence shells and respective binding energies. Unlike the respective results of earlier alternative strong-field considerations (all predicting a high suppression in F-2 ionization), our DFT SFA based calculation results unambiguously demonstrate no suppression in strong-field ionization of F-2 versus its atomic (Ar) and molecular (N-2) counterparts. Our presented results also suggest that the predominant contribution to F-2 ionization will always be from the 1 pi(g) highest occupied molecular orbital (HOMO, corresponding to the outermost valence shell) and allow for quite a transparent physical interpretation. Namely, the phenomenon of no suppression in F-2 ionization is just explained by the closed-shell nature of its 1 pi(g) HOMO (and thus by its substantially more enhanced and pronounced electron-correlated response to an incident laser field). Quantitatively, the latter becomes manifest through equally large contributions from the correlation and exchange parts of the intramolecular LSDA potential to F-2 and N-2 valence shells, in contrast to O-2 valence shells, to which the exchange part of the LSDA potential proved to contribute well, predominantly resulting in a high suppression of ionization relative to the atomic counterpart Xe.
机译：在分子强场的速度表公式化中解决了在激光辐照的双原子F-2分子的强场电离实验中观察到的无抑制的令人困惑的现象（与其原子几乎相等的电离势的Ar相比）近似（SFA）。该方法主要利用密度泛函理论（DFT）方法，该方法使用修饰的van Leuwen-Baerends（LB-alpha）分子内结合势将初始（无激光）分子态的数值组成应用于分析，该方法结合了交换和相关性局部自旋密度近似（LSDA）电位，并且还允许构造初始（无激光）波函数，以正确地再现分子和/或原子价壳以及相应的结合能。与早期替代性强磁场考虑的所有结果（均预测F-2电离具有很高的抑制作用）不同，我们基于DFT SFA的计算结果明确表明F-2与其原子（Ar）和分子（N-2）对应物。我们提出的结果还表明，对F-2电离的主要贡献将始终来自最高1 pi（g）占据的分子轨道（HOMO，对应于最外面的价壳），并允许相当透明的物理解释。即，仅通过其1 pi（g）HOMO的闭壳性质（并由此通过其对入射激光场的实质上更增强和明显的电子相关响应）来解释F-2电离中没有抑制的现象。从数量上看，后者通过分子内LSDA势的相关和交换部分对F-2和N-2价壳的贡献同等大，而与O-2价壳相反，LSDA势的交换部分对O-2价壳同样重要被证明具有很好的贡献，主要是相对于原子对应物Xe高度抑制了电离。

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