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- Ertan, Emelie, et al.
(författare)
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Theoretical simulations of oxygen K-edge resonant inelastic x-ray scattering of kaolinite
- 2017
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Ingår i: Physical Review B. - : American Physical Society. - 2469-9950 .- 2469-9969. ; 95:14
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Tidskriftsartikel (refereegranskat)abstract
- Near-edge x-ray absorption fine structure (NEXAFS) and resonant inelastic x-ray scattering (RIXS) measurements at the oxygen K edge were combined with theoretical spectrum simulations, based on periodic density functional theory and nuclear quantum dynamics, to investigate the electronic structure and chemical bonding in kaolinite Al2Si2O5(OH)(4). We simulated NEXAFS spectra of all crystallographically inequivalent oxygen atoms in the crystal and RIXS spectra of the hydroxyl groups. Detailed insight into the ground-state potential energy surface of the electronic states involved in the RIXS process were accessed by analyzing the vibrational excitations, induced by the core excitation, in quasielastic scattering back to the electronic ground state. In particular, we find that the NEXAFS pre-edge is dominated by features related to OH groups within the silica and alumina sheets, and that the vibrational progression in RIXS can be used to selectively probe vibrational modes of this subclass of OH groups. The signal is dominated by the OH stretching mode, but also other lower vibrational degrees of freedom, mainly hindered rotational modes, contribute to the RIXS signal.
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| 4. |
- Franz, Jan, 1973, et al.
(författare)
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Formation of carbon-monoxide by radiative association : a quantum-dynamical study
- 2011
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Ingår i: Monthly notices of the Royal Astronomical Society. - : Oxford University Press (OUP). - 0035-8711 .- 1365-2966. ; 414, s. 3547-3550
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Tidskriftsartikel (refereegranskat)abstract
- Rate coefficients for the formation of carbon monoxide (CO) by radiative association of carbon and oxygen atoms are computed using quantum dynamical simulations. At temperatures above 10 K CO radiative association is dominated by C(3P) and O(3P) approaching on the A1Π potential energy curve. The rate coefficient is estimated as k=A(T/300 K)αexp−β/T with A= 1.39 × 10−18 cm3 s−1, α=−0.016 and β= 92.2 for temperatures between 6 and 127.2 K, and A= 1.36 × 10−17 cm3 s−1, α= 0.41 and β= 340 for temperatures between 127.2 and 15 000 K. Furthermore we computed the rate coefficients for approaching on the X1Σ+ curve. For temperatures below 200 K it is between 0.7 × 10−22 and 4 × 10−22 cm3 s−1.
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| 6. |
- Franz, Jan, 1973, et al.
(författare)
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Molecule Formation by Radiative Association
- 2010
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Ingår i: The Chemical Cosmos: Understanding Chemistry in Astronomical Environments.
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Konferensbidrag (övrigt vetenskapligt/konstnärligt)
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| 7. |
- Franz, Jan, 1973, et al.
(författare)
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Molecule Formation in Interstellar Space
- 2010
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Ingår i: Department of Chemical- and Biological Engineering at Chalmers University of Technology and Chemistry at University of Gothenburg.
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Konferensbidrag (övrigt vetenskapligt/konstnärligt)
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