Near-Edge X-ray Absorption Fine Structure Spectroscopy of Heteroatomic Core-Hole States as a Probe for Nearly Indistinguishable Chemical Environments.,The Journal of Physical Chemistry Letters

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Near-Edge X-ray Absorption Fine Structure Spectroscopy of Heteroatomic Core-Hole States as a Probe for Nearly Indistinguishable Chemical Environments.
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-01-08 , DOI: 10.1021/acs.jpclett.9b03500
Daniel R Nascimento ₁ , Yu Zhang ₂ , Uwe Bergmann ₂ , Niranjan Govind ₁

Affiliation

We demonstrate how the near-edge X-ray absorption fine structure (NEXAFS) spectroscopy of single and double core-hole states created by the ionization of a heteroatom can be used to probe subtle changes in intramolecular chemical environments that are nearly indistinguishable by conventional NEXAFS spectroscopy. Using prototypical organic molecules (2/3-pentanone and pentanal), we show how new spectral features emerge in the C K-edge NEXAFS spectra, when creating single and double core-holes at the oxygen heteroatom site. The effect on the lowest unoccupied molecular orbitals is analyzed by studying the double-core-hole-induced ultrafast valence electron dynamics of the three molecules. The predicted changes from our simulations should be observable with state-of-the-art experiments at X-ray free-electron lasers.

中文翻译：

杂原子核心孔态的近边缘X射线吸收精细结构光谱作为几乎无法区分的化学环境的探针。

我们演示了如何通过杂原子电离产生的单核孔和双核孔状态的近边缘X射线吸收精细结构（NEXAFS）光谱技术可用于探测分子内化学环境中的细微变化，而这些变化几乎无法与常规NEXAFS区分光谱学。我们使用原型有机分子（2 / 3-戊酮和戊醛），展示了在氧杂原子位点形成单核孔和双核孔时，如何在C K边缘NEXAFS光谱中出现新的光谱特征。通过研究三个分子的双核孔诱导的超快价电子动力学，分析了对最低的未占据分子轨道的影响。我们的模拟预测的变化应该可以通过X射线自由电子激光器的最新实验观察到。

更新日期：2020-01-08

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