Extracting chemical information of free molecules from K-shell double core-hole spectroscopy

Kiyoshi Ueda, Osamu Takahashi

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

Using density functional theory (DFT) methods, we have calculated ionization potential (IP) for K-shell single core hole (SCH) creation and double ionization potential (DIP) for K-shell double core hole (DCH) creation for XH mYH n (X, Y = C, N, O, F, m,n = 0-3), NX 2CXO (X = H or F) and C 60. For these molecules, we estimated the relaxation energies (a measure of the electron density flow to the core-hole site) and the interatomic relaxation energies (a measure of the electron density flow to the two core-hole sites) from the calculated IPs and DIPs. For XH mYH n, we find that the interatomic relaxation energy for the DCH states having two holes at X and Y atoms decreases with the increase in the bond order between X and Y. For NX 2CXO (X = H or F), we find that the substitution of the hydrogen atoms by the fluorine atoms affects the initial-state-bonding shifts but less influences the relaxation energy. For DCH states having two holes at two carbon atoms in C 60, we find that the interatomic relaxation energy decreases with the increase in the hole-hole distance.

Original languageEnglish
Pages (from-to)301-311
Number of pages11
JournalJournal of Electron Spectroscopy and Related Phenomena
Volume185
Issue number8-9
DOIs
Publication statusPublished - 2012 Sep 1

Keywords

  • Chemical shift
  • DFT
  • Double core-hole spectroscopy
  • K-shell

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Radiation
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry

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