Ultraintense, ultrashort pulse x-ray scattering in small molecules

TL;DR

This paper investigates x-ray scattering in small molecules under intense, ultrashort pulses, revealing nonlinear effects, sensitivity to electronic structure, and potential for real-time visualization of charge transfer and dissociation.

Contribution

It provides new insights into nonlinear x-ray scattering behaviors and demonstrates how coherent scattering can visualize ultrafast molecular dynamics.

Findings

Onset of nonlinear scattering behavior at specific pulse energies and durations

Sensitivity of scattering signals to molecular bonding and electronic correlation

Potential to visualize femtosecond charge transfer and dissociation processes

Abstract

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.