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

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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 equation-of-motion coupled-cluster calculations of the energy interval between valence and Rydberg excitations.

Detaljer

Författare
  • S. L. Sorensen
  • X. Zheng
  • S. H. Southworth
  • M. Patanen
  • E. Kokkonen
  • B. Oostenrijk
  • O. Travnikova
  • T. Marchenko
  • M. Simon
  • C. Bostedt
  • G. Doumy
  • L. Cheng
  • L. Young
Enheter & grupper
Externa organisationer
  • Johns Hopkins University
  • Argonne National Laboratory
  • University of Oulu
  • Pierre and Marie Curie University
  • Paul Scherrer Institute
  • Swiss Federal Institute of Technology
  • University of Chicago
Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Atom- och molekylfysik och optik

Nyckelord

Originalspråkengelska
Artikelnummer244011
TidskriftJournal of Physics B: Atomic, Molecular and Optical Physics
Volym53
Utgåva nummer24
StatusPublished - 2020
PublikationskategoriForskning
Peer review utfördJa

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