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Vibrationally resolved coupled-cluster xray absorption spectra from vibrational configuration interaction anharmonic calculations

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  • Torsha Moitra, Danmarks Tekniske Universitet, Danmark
  • Diana Madsen
  • ,
  • Ove Christiansen
  • Sonia Coriani, Danmarks Tekniske Universitet, Danmark

Vibrationally resolved near-edge x-ray absorption spectra at the K-edge for a number of small molecules have been computed from anharmonic vibrational configuration interaction calculations of the Franck-Condon factors. The potential energy surfaces for ground and core-excited states were obtained at the core-valence separated CC2, CCSD, CCSDR(3), and CC3 levels of theory, employing the adaptive density-guided approach scheme to select the single points at which to perform the energy calculations. We put forward an initial attempt to include pair-mode coupling terms to describe the potential of polyatomic molecules.

OriginalsprogEngelsk
Artikelnummer234111
TidsskriftThe Journal of Chemical Physics
Vol/bind153
Nummer23
ISSN0021-9606
DOI
StatusUdgivet - dec. 2020

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