Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 11, Issue 2, Pages 556-561Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.9b03500
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Funding
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [KC030103172684, DE-AC02-76SF00515]
- Laboratory Directed Research and Development funding at SLAC National Accelerator Laboratory
- Office of Biological and Environmental Research
- DOE [DE-AC05-76RL1830]
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We demonstrate how the near-edge X-ray absorption fine structure (NEXAFS) spectroscopy of single and double core-hole states created by the ionization of a heteroatom can be used to probe subtle changes in intramolecular chemical environments that are nearly indistinguishable by conventional NEXAFS spectroscopy. Using prototypical organic molecules (2/3-pentanone and pentanal), we show how new spectral features emerge in the C K-edge NEXAFS spectra, when creating single and double core-holes at the oxygen heteroatom site. The effect on the lowest unoccupied molecular orbitals is analyzed by studying the double-core-hole-induced ultrafast valence electron dynamics of the three molecules. The predicted changes from our simulations should be observable with state-of-the-art experiments at X-ray free-electron lasers.
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