Quantitative x-ray scattering of free molecules
Abstract Advances in x-ray free electron lasers have made ultrafast scattering a powerful method for investigating molecular reaction kinetics and dynamics. Accurate measurement of the ground-state, static scattering signals of the reacting molecules is pivotal for these pump-probe x-ray scattering experiments as they are the cornerstone for interpreting the observed structural dynamics. This article presents a data calibration procedure, designed for gas-phase x-ray scattering experiments conducted at the Linac Coherent Light Source x-ray Free-Electron Laser at SLAC National Accelerator Laboratory, that makes it possible to derive a quantitative dependence of the scattering signal on the scattering vector. A self-calibration algorithm that optimizes the detector position without reference to a computed pattern is introduced. Angle-of-scattering corrections that account for several small experimental non-idealities are reported. Their implementation leads to near quantitative agreement with theoretical scattering patterns calculated with ab-initio methods as illustrated for two x-ray photon energies and several molecular test systems.
Authors
- Stuart W. Crane (ORCID: https://orcid.org/0000-0002-3517-5615)
- Felix Allum (ORCID: https://orcid.org/0000-0002-8044-8969)
- Xinxin Cheng (ORCID: https://orcid.org/0000-0001-7586-8240)
- Surjendu Bhattacharyya (ORCID: https://orcid.org/0000-0001-7107-8006)
- S. Nelson (ORCID: https://orcid.org/0000-0002-2937-6074)
- Martin Centurion (ORCID: https://orcid.org/0000-0002-5662-2293)
- Sri Bhavya Muvva (ORCID: https://orcid.org/0000-0002-1051-019X)
- Haiwang Yong (ORCID: https://orcid.org/0000-0002-5860-4259)
- Lauren Heald (ORCID: https://orcid.org/0000-0001-5433-9753)
- Lisa Huang (ORCID: https://orcid.org/0000-0002-4357-9038)
- Ruaridh Forbes (ORCID: https://orcid.org/0000-0003-2097-5991)
- Kirk A. Larsen (ORCID: https://orcid.org/0000-0002-3252-260X)
- Adam Kirrander (ORCID: https://orcid.org/0000-0002-3347-8137)
- Michael P. Minitti (ORCID: https://orcid.org/0000-0002-9854-9717)
- Peter Weber (ORCID: https://orcid.org/0000-0001-6022-6050)
- Andrés Moreno Carrascosa (ORCID: https://orcid.org/0000-0003-1045-7760)
- Ian Gabalski (ORCID: https://orcid.org/0000-0002-6782-6566)
- Alice E. Green (ORCID: https://orcid.org/0000-0002-6897-1247)
- Thomas Wolf (ORCID: https://orcid.org/0000-0002-0641-1279)
- Nathan Goff (ORCID: https://orcid.org/0009-0008-3007-0639)
- Philipp Lenzen
- Martin Graßl (ORCID: https://orcid.org/0009-0001-2611-5952)
- Yusong Liu (ORCID: https://orcid.org/0000-0003-1986-9411)
- Mengning Liang (ORCID: https://orcid.org/0009-0003-6711-4555)
- Lingyu Ma (ORCID: https://orcid.org/0000-0002-2300-1132)
Institutions
- University of Nebraska–Lincoln (US)
- Brown University (US)
- SLAC National Accelerator Laboratory (US)
- University of California San Diego (US)
- University of Oxford (GB)
- Linac Coherent Light Source (US)
- European X-Ray Free-Electron Laser (DE)
- Stanford University (US)
Publication Details
- Journal
- Journal of Physics B Atomic Molecular and Optical Physics
- Published
- 2024-09-09
- DOI
- https://doi.org/10.1088/1361-6455/ad78d0
- Citations
- 2
- Primary Topic
- Advanced X-ray Imaging Techniques
- Type
- article
- Field-Weighted Citation Impact
- 1.22
Funders
- National Science Foundation
- U.S. Department of Energy
- European Commission
- Office of Science
- Division of Chemistry
- Basic Energy Sciences
- Workforce Development for Teachers and Scientists
- Chemical Sciences, Geosciences, and Biosciences Division
- SLAC National Accelerator Laboratory