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Title: Single photon simultaneous K-shell ionization and K-shell excitation. II. Specificities of hollow nitrogen molecular ions

The formalism developed in the companion Paper I is used here for the interpretation of spectra obtained recently on the nitrogen molecule. Double core-hole ionization K{sup −2} and core ionization-core excitation K{sup −2}V processes have been observed by coincidence electron spectroscopy after ionization by synchrotron radiation at different photon energies. Theoretical and experimental cross sections reported on an absolute scale are in satisfactory agreement. The evolution with photon energy of the relative contribution of shake-up and conjugate shake-up processes is discussed. The first main resonance in the K{sup −2}V spectrum is assigned to a K{sup −2}π{sup ∗} state mainly populated by the 1s→ lowest unoccupied molecular orbital dipolar excitation, as it is in the K{sup −1}V NEXAFS (Near-Edge X-ray Absorption Fine Structure) signals. Closer to the K{sup −2} threshold Rydberg resonances have been also identified, and among them a K{sup −2}σ{sup ∗} resonance characterized by a large amount of 2s/2p hybridization, and double K{sup −2}(2σ{sup ∗}/1π/3σ){sup −1}1π{sup ∗2} shake-up states. These resonances correspond in NEXAFS spectra to, respectively, the well-known σ{sup ∗} shape resonance and double excitation K{sup −1}(2σ{sup ∗}/1π/3σ){sup −1}1π{sup ∗2} resonances, all being positioned above the threshold.
Authors:
; ; ; ; ;  [1] ;  [2] ; ;  [3] ;  [4] ;  [5] ;  [6] ;  [7]
  1. Laboratoire de Chimie Physique-Matière et Rayonnement, UMR 7614, Sorbonne Universités, UPMC University of Paris 6, 11 rue Pierre et Marie Curie, 75231 Paris Cedex 05 (France)
  2. (UMR 7614), CNRS, 11 rue Pierre et Marie Curie, 75231 Paris Cedex 05 (France)
  3. Jozef Stefan Institute, P.O. Box 3000, SI-1001 Ljubljana (Slovenia)
  4. Department of Chemistry, Tokyo Institute of Technology, Meguro-ku, Tokyo 152-8551 (Japan)
  5. (Japan)
  6. Department of Environmental Science, Niigata University, Niigata 950-2181 (Japan)
  7. Photon Factory, Institute of Materials Structure Science, Tsukuba, Ibaraki 305-0801 (Japan)
Publication Date:
OSTI Identifier:
22415460
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 1; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION SPECTROSCOPY; CROSS SECTIONS; ELECTRON SPECTROSCOPY; EXCITATION; FINE STRUCTURE; IONIZATION; K SHELL; MOLECULAR IONS; MOLECULAR ORBITAL METHOD; MOLECULES; NITROGEN; PHOTONS; RESONANCE; SYNCHROTRON RADIATION; X-RAY SPECTROSCOPY