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Origin of fine structures on the dissociative 1s ->sigma* resonance in X-ray absorption spectra of O-2
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
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2009 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 476, no 4-6, 147-150 p.Article in journal (Refereed) Published
Abstract [en]

We attempt to explain a puzzling long-tailed peak shape of the X-ray absorption spectrum of the oxygen molecule in the energy region around 539 eV taking into account the Rydberg-valence and vibronic couplings. The long-tailed feature is found to arise from two dissociative sigma* states and the sudden drop in intensity is related to decrease in transition dipole near the crossing point between the repulsive sigma* and weak 3s Rydberg states with the quartet ion cores. This is supported by numerical wave-packet simulations allowing for all interchannel couplings between the Rydberg and valence manifolds with the quartet and doublet ion cores in a diabatic representation of the core-excited states.

Place, publisher, year, edition, pages
2009. Vol. 476, no 4-6, 147-150 p.
Keyword [en]
k-edge spectra, raman-scattering, high-resolution, spectroscopy, valence, excitation, dynamics, molecule, o2
URN: urn:nbn:se:kth:diva-18585DOI: 10.1016/j.cplett.2009.06.016ISI: 000267762500005ScopusID: 2-s2.0-71849097951OAI: diva2:336632
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2016-10-13Bibliographically approved

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Velkov, YasenKimberg, VictorSalek, PawelGel'mukhanov, Faris
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Theoretical Chemistry (closed 20110512)
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