University of Oulu

Sorensen, S. L., Zheng, X., Southworth, S. H., Patanen, M., Kokkonen, E., Oostenrijk, B., Travnikova, O., Marchenko, T., Simon, M., Bostedt, C., Doumy, G., Cheng, L., & Young, L. (2020). From synchrotrons for XFELs: the soft x-ray near-edge spectrum of the ESCA molecule. Journal of Physics B: Atomic, Molecular and Optical Physics, 53(24), 244011.

From synchrotrons for XFELs : the soft x-ray near-edge spectrum of the ESCA molecule

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Author: Sorensen, S L1; Zheng, X2; Southworth, S H3;
Organizations: 1Department of Physics, Lund University, Box 118, 22100 Lund, Sweden
2Department of Chemistry, Johns Hopkins University, Baltimore, MD 21218, United States of America
3Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 S Cass Avenue, Lemont, IL 60439, United States of America
4Faculty of Science, Nano and Molecular Systems Research Unit, University of Oulu, Box 3000, FIN-90014 Oulu, Finland
5MAX IV Laboratory, Lund University, Box 118, SE-221 00 Lund, Sweden
6Sorbonne Université, CNRS, Laboratoire de Chimie Physique - Matière et Rayonnement, LCPMR, F-75005 Paris, France
7Paul Scherrer Institute, CH-5232 Villigen PSI, Switzerland
8LUXS Laboratory for Ultrafast X-ray Sciences, École Polytechnique F ́ed ́erale de Lausanne, (EPFL), CH-1015 Lausanne, Switzerland
9Department of Physics and James Franck Institute, The University of Chicago, Chicago, IL 60637, United States of America
Format: article
Version: accepted version
Access: embargoed
Persistent link:
Language: English
Published: IOP Publishing, 2020
Publish Date: 2021-12-02


A predictive understanding of soft x-ray near-edge absorption spectra of small molecules is an enduring theoretical challenge and of current interest for x-ray probes of molecular dynamics. We report the experimental absorption spectrum for the electron spectroscopy for chemical analysis (ESCA) molecule (ethyl trifluoroacetate) near the carbon 1s absorption edge between 285–300 eV. The ESCA molecule with four chemically distinct carbon sites has previously served as a theoretical benchmark for photoelectron spectra and now for photoabsorption spectra. We report a simple edge-specific approach for systematically expanding standard basis sets to properly describe diffuse Rydberg orbitals and the importance of triple excitations in equation-of-motion coupled-cluster calculations of the energy interval between valence and Rydberg excitations.

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Series: Journal of physics. B, Atomic, molecular and optical physics
ISSN: 0953-4075
ISSN-E: 1361-6455
ISSN-L: 0953-4075
Volume: 53
Issue: 24
Article number: 244011
DOI: 10.1088/1361-6455/abc6bd
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
116 Chemical sciences
Funding: This work was primarily supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences through Argonne National Laboratory. Argonne is a U.S. Department of Energy laboratory managed by UChicago Argonne, LLC, under contract DE-AC02-06CH11357. SLS acknowledges support from MAX4ESSFUN within the EU inter-reg project ÖKS (ESS & MAX IV: Cross Border Science and Society). MP and EK acknowledge support from Academy of Finland.
Copyright information: ©2020 IOP Publishing Ltd. The final authenticated version is available online at