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

Sorensen, S. L. LU orcid ; Zheng, X. ; Southworth, S. H. ; Patanen, M. ; Kokkonen, E. LU orcid ; Oostenrijk, B. LU ; Travnikova, O. ; Marchenko, T. ; Simon, M. and Bostedt, C. , et al. (2020) In Journal of Physics B: Atomic, Molecular and Optical Physics 53(24).
Abstract

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... (More)

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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organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
NEXAFS, x-ray spectroscopy, XANES
in
Journal of Physics B: Atomic, Molecular and Optical Physics
volume
53
issue
24
article number
244011
publisher
IOP Publishing
external identifiers
  • scopus:85098290597
ISSN
0953-4075
DOI
10.1088/1361-6455/abc6bd
language
English
LU publication?
yes
id
f8f88e03-a803-4e79-a115-00cae802a258
date added to LUP
2021-01-05 14:40:40
date last changed
2024-05-16 00:52:05
@article{f8f88e03-a803-4e79-a115-00cae802a258,
  abstract     = {{<p>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. </p>}},
  author       = {{Sorensen, S. L. and Zheng, X. and Southworth, S. H. and Patanen, M. and Kokkonen, E. and Oostenrijk, B. and Travnikova, O. and Marchenko, T. and Simon, M. and Bostedt, C. and Doumy, G. and Cheng, L. and Young, L.}},
  issn         = {{0953-4075}},
  keywords     = {{NEXAFS; x-ray spectroscopy; XANES}},
  language     = {{eng}},
  number       = {{24}},
  publisher    = {{IOP Publishing}},
  series       = {{Journal of Physics B: Atomic, Molecular and Optical Physics}},
  title        = {{From synchrotrons for XFELs : The soft x-ray near-edge spectrum of the ESCA molecule}},
  url          = {{https://lup.lub.lu.se/search/files/98470785/ESCA_J_Phys_B_submit.pdf}},
  doi          = {{10.1088/1361-6455/abc6bd}},
  volume       = {{53}},
  year         = {{2020}},
}