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Coupled electron-nu...
Coupled electron-nuclear dynamics in resonant 1σ→2π x-ray Raman scattering of CO molecules
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- Couto, Rafael C. (författare)
- KTH Royal Institute of Technology,Federal University of Goiás
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- Guarise, Marco (författare)
- Paris-Sorbonne University
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- Nicolaou, Alessandro (författare)
- Synchrotron SOLEIL
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- Jaouen, Nicolas (författare)
- Synchrotron SOLEIL
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Chiuzbǎian, Gheorghe S. (författare)
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- Lüning, Jan (författare)
- Paris-Sorbonne University
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- Ekholm, Victor (författare)
- Uppsala University
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- Rubensson, Jan Erik (författare)
- Uppsala University
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- Såthe, Conny (författare)
- Lund University,Lunds universitet,MAX IV-laboratoriet,MAX IV Laboratory
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- Hennies, Franz (författare)
- Lund University,Lunds universitet,MAX IV-laboratoriet,MAX IV Laboratory
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- Guimarães, Freddy F. (författare)
- Federal University of Goiás
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- Ågren, Hans (författare)
- KTH Royal Institute of Technology
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- Gel'Mukhanov, Faris (författare)
- KTH Royal Institute of Technology
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- Journel, Loïc (författare)
- Paris-Sorbonne University
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- Simon, Marc (författare)
- Paris-Sorbonne University
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- Kimberg, Victor (författare)
- KTH Royal Institute of Technology
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(creator_code:org_t)
- 2016
- 2016
- Engelska.
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Ingår i: Physical Review A (Atomic, Molecular and Optical Physics). - 1050-2947. ; 93:3
- Relaterad länk:
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http://dx.doi.org/10...
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https://lup.lub.lu.s...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- We present a detailed experimental-theoretical analysis of O K-edge resonant 1σ-2π inelastic x-ray scattering (RIXS) from carbon monoxide with unprecedented energy resolution. We employ high-level ab initio calculations to compute the potential energy curves of the states involved in the RIXS process and simulate the measured RIXS spectra using the wave-packet-propagation formalism, including Coulomb coupling in the final-state manifold. The theoretical analysis allows us to explain all the key features of the experimental spectra, including some that were not seen before. First, we clearly show the interference effect between different RIXS channels corresponding to the transition via orthogonal Πx1 and Πy1 core-excited states of CO. Second, the RIXS region of 13 eV energy loss presents a triple structure, revealed only by the high-resolution measurement. In previous studies, this region was attributed solely to a valence state. Here we show a strong Coulomb mixing of the Rydberg and valence final states, which opens the forbidden RIXS channels to the "dark" final Rydberg states and drastically changes the RIXS profile. Third, using a combination of high-resolution experiment and high-level theory, we improve the |4σ-12π1) final-state potential-energy curve by fitting its bottom part with the experiment. Also, the coupling constants between Rydberg and valence states were refined via comparison with the experiment. Our results illustrate the large potential of the RIXS technique for advanced studies of highly excited states of neutral molecules.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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Till lärosätets databas
- Av författaren/redakt...
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Couto, Rafael C.
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Guarise, Marco
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Nicolaou, Alessa ...
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Jaouen, Nicolas
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Chiuzbǎian, Gheo ...
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Lüning, Jan
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visa fler...
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Ekholm, Victor
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Rubensson, Jan E ...
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Såthe, Conny
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Hennies, Franz
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Guimarães, Fredd ...
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Ågren, Hans
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Gel'Mukhanov, Fa ...
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Journel, Loïc
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Simon, Marc
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Kimberg, Victor
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visa färre...
- Om ämnet
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- NATURVETENSKAP
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NATURVETENSKAP
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och Kemi
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och Fysikalisk kemi
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- NATURVETENSKAP
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NATURVETENSKAP
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och Fysik
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och Atom och molekyl ...
- Artiklar i publikationen
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Physical Review ...
- Av lärosätet
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Lunds universitet