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Resonant LII;III x-ray raman scattering from HCl
Department of Physics, Uppsala University, Uppsala, Sweden.
Theoretical Chemistry, Royal Institute of Technology, Stockholm, Sweden .
Department of Physics, Uppsala University, Uppsala, Sweden.
Department of Physics, Uppsala University, Uppsala, Sweden.
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2006 (English)In: Physical Review A, ISSN 1050-2947, Vol. 74, no 6, 062512- p.Article in journal (Refereed) Published
Abstract [en]

We have studied the spectral features of Cl LII,III resonant x-ray Raman scattering of HCl molecules in gas phase both experimentally and theoretically. The theory, formulated in the intermediate-coupling scheme, takes into account the spin-orbital and molecular-field splittings in the Cl 2p shells, as well as the Coulomb interaction of the core hole with unoccupied molecular orbitals. Experiment and theory display nondispersive dissociative peaks formed by decay transitions in both molecular and dissociative regions. The molecular and atomic peaks collapse in a single narrow resonance because the dissociative potentials of core-excited and final states are parallel to each other along the whole pathway of the nuclear wave packet.

Place, publisher, year, edition, pages
2006. Vol. 74, no 6, 062512- p.
Keyword [en]
hydrogen compounds, X-ray spectra, Raman spectra, dissociation energies, spin-orbit interactions, excited states
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-12689DOI: 10.1103/PhysRevA.74.062512OAI: oai:DiVA.org:liu-12689DiVA: diva2:16863
Available from: 2007-10-30 Created: 2007-10-30 Last updated: 2009-06-05
In thesis
1. Time-dependent molecular properties in the optical and x-ray regions
Open this publication in new window or tab >>Time-dependent molecular properties in the optical and x-ray regions
2007 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Time-dependent molecular properties are important for the experimental characterization of molecular materials. We show how these properties can be calculated, for optical and x-ray frequencies, using novel quantum chemical methods. For xray absorption there are important relativistic effects appearing, due to the high velocity electrons near the atomic nuclei. These effects are treated rigorously within the four-component static exchange approximation. We also show how electron correlation can be taken into account in the calculation of x-ray absorption spectra, in time-dependent density functional theory based on the complex polarization propagator approach. The methods developed have been applied to systems of experimental interest|molecules in the gas phase and adsorbed on metal surfaces. The effects of molecular vibrations have been take into account both within and beyond the harmonic approximation.

Place, publisher, year, edition, pages
Institutionen för fysik, kemi och biologi, 2007
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1131
Keyword
Quantum chemistry, molecular physics, x-ray spectroscopy, relativity
National Category
Other Physics Topics
Identifiers
urn:nbn:se:liu:diva-10125 (URN)978-91-85895-88-5 (ISBN)
Public defence
2007-10-23, Planck, Fysikhuset, Campus Valla, Linköpings universitet, Linköping, 10:15 (English)
Opponent
Supervisors
Available from: 2007-10-30 Created: 2007-10-30 Last updated: 2009-04-26

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Ekström, UlfNorman, Patrick

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