Effects of molecular potential and geometry on atomic core-level photoemission over an extended energy range - The case study of CO molecule

E. Kukk, D. Ayuso, T. D. Thomas, P. Decleva, M. Patanen, L. Argenti, E. Plésiat, A. Palacios, K. Kooser, O. Travnikova, S. Mondal, M. Kimura, K. Sakai, C. Miron, F. Martín, K. Ueda

Research output: Contribution to journalConference articlepeer-review

1 Citation (Scopus)

Abstract

We report an experimental and theoretical study of single-molecule inner-shell photoemission over an extended range of photon energies. The vibrational ratios v=1/v=0 from the C 1s photoelectron spectra, although mostly determined by the bond length change, are shown to be affected also by photoelectron recoil and scattering on the neighboring oxygen atom. Density functional theory is used to encompass all these effect in unified treatment. It is also demonstrated that the DFT calculations can be used as a means to extract dynamic and static molecular geometry values.

Original languageEnglish
Article number022040
JournalJournal of Physics: Conference Series
Volume488
Issue numberSECTION 2
DOIs
Publication statusPublished - 2014
Event28th International Conference on Photonic, Electronic and Atomic Collisions, ICPEAC 2013 - Lanzhou, China
Duration: 2013 Jul 242013 Jul 30

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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