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

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

Sorensen, S. L.
•
Zheng, X.
•
Southworth, S. H.
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December 28, 2020
Journal of Physics B: Atomic, Molecular and Optical Physics

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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Type
research article
DOI
10.1088/1361-6455/abc6bd
Web of Science ID

WOS:000596725600001

Author(s)
Sorensen, S. L.
Zheng, X.
Southworth, S. H.
Patanen, M.
Kokkonen, E.
Oostenrijk, B.
Travnikova, O.
Marchenko, T.
Simon, M.
Bostedt, C.  
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Date Issued

2020-12-28

Publisher

IOP Publishing

Published in
Journal of Physics B: Atomic, Molecular and Optical Physics
Volume

53

Issue

24

Article Number

244011

Subjects

Optics

•

Physics, Atomic, Molecular & Chemical

•

Optics

•

Physics

•

x-ray spectroscopy

•

nexafs

•

xanes

•

coupled-cluster methods

•

excited electronic states

•

absorption spectroscopy

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shell

•

core

•

excitation

•

photoabsorption

•

atoms

•

probe

•

water

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LUXS  
Available on Infoscience
December 23, 2020
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/174297
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