论文标题
超轻的，超短脉冲X射线散射在小分子中
Ultraintense, ultrashort pulse x-ray scattering in small molecules
论文作者
论文摘要
我们检查了从线性到非线性吸收性电性的X射线散射。在非线性方案中，我们探讨了弹性和非弹性通道的重要性，并观察到非线性行为随脉冲持续时间和能量的函数。在线性期中，我们使用独立的原子模型（IAM），Hartree-Fock（HF）和密度函数理论（DFT）测试散射信号对分子键和电子相关性计算的灵敏度。最后，我们描述了如何使用一致的X射线散射直接可视化X射线多旋曲线吸附的单个分子内的电荷转移和解离。
We examine x-ray scattering from an isolated organic molecule from the linear to nonlinear absorptiveregime. In the nonlinear regime, we explore the importance of both the elastic and inelastic channelsand observe the onset of nonlinear behavior as a function of pulse duration and energy. In the linearregime, we test the sensitivity of the scattering signal to molecular bonding and electronic correlationvia calculations using the independent atom model (IAM), Hartree-Fock (HF) and density functionaltheory (DFT). Finally, we describe how coherent x-ray scattering can be used to directly visualizefemtosecond charge transfer and dissociation within a single molecule undergoing x-ray multiphotonabsorption.
