Ultraintense, ultrashort pulse X-ray scattering in small molecules,Faraday Discussions

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Ultraintense, ultrashort pulse X-ray scattering in small molecules
Faraday Discussions ( IF 3.3 ) Pub Date : 2021-1-12 , DOI: 10.1039/d0fd00106f
Phay J. Ho _{1,

2,

3,

4} , Adam E. A. Fouda _{1,

2,

3,

4} , Kai Li _{1,

2,

3,

4,

5} , Gilles Doumy _{1,

2,

3,

4} , Linda Young _{1,

2,

3,

4,

5}

Affiliation

We examine X-ray scattering from an isolated organic molecule from the linear to nonlinear absorptive regime. In the nonlinear regime, we explore the importance of both the coherent and incoherent channels and observe the onset of nonlinear behavior as a function of pulse duration and energy. In the linear regime, we test the sensitivity of the scattering signal to molecular bonding and electronic correlation via calculations using the independent atom model (IAM), Hartree–Fock (HF) and density functional theory (DFT). Finally, we describe how coherent X-ray scattering can be used to directly visualize femtosecond charge transfer and dissociation within a single molecule undergoing X-ray multiphoton absorption.

中文翻译：

小分子中的超强超短脉冲X射线散射

我们研究了从孤立的有机分子从线性到非线性吸收机制的X射线散射。在非线性机制中，我们探索了相干和非相干通道的重要性，并观察了非线性行为的发生与脉冲持续时间和能量的关系。在线性状态下，我们通过使用独立原子模型（IAM），Hartree-Fock（HF）和密度泛函理论（DFT）的计算来测试散射信号对分子键和电子相关性的敏感性。最后，我们描述了如何使用相干X射线散射来直接可视化飞秒电荷在经历X射线多光子吸收的单个分子内的转移和解离。

更新日期：2021-02-12

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