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Theory and first principles calculations of dissociative resonant photoionization: The evolution of atomic peaks and holes
KTH, Superseded Departments, Biotechnology.
KTH, Superseded Departments, Biotechnology.
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-1763-9383
2002 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 116, no 2, 629-645 p.Article in journal (Refereed) Published
Abstract [en]

We present theory and computational method for analyzing dissociative resonant photoemission from first principles. Particular emphasis is devoted to the conditions for observing so-called atomic peaks and atomic holes. The atomic peaks are connected with photoemission following resonant excitation to dissociative core excited states which show signals from scattering channels involving the dissociation (atomic) fragments in addition to those involving the compound molecule. The holes are the results of continuum-continuum interference effects between these two, atomic and molecular, channels which may act destructively under certain conditions. We apply a novel electronic structure method to compute the transition moments for the resonant and direct photoemission channels including their dependence on internuclear distances and their interference. The relevant matrix elements involving the photoelectron are obtained using similar techniques for the two types of channels, with the scattered electron wave in each case being determined in the full molecular anisotropic potential. A study of resonant photoemission through the core excited sigma* states of HF and HCl indicates that the appearance of the atomic peaks and holes is subtly dependent on the nuclear dynamics, the potential energy curves, and the excitation photon frequency. We demonstrate that the resonant contribution and the evolution of the atomic peaks can be subject to strong dynamical suppression, so strong in fact that main state photoionization may constitute the dominating channel even at resonant conditions. It is shown that such dynamical suppression explains that resonant excitation to the F 1s-sigma* dissociative state in hydrogen fluoride gives a photoelectron spectrum in which the spectator part contains strong atomic lines but a participator part where such lines are lacking, although they both refer to the same, dissociative, core excited state. The findings in the present work give evidence that both direct and resonant channels should be simultaneously considered in analyses of the dissociative photoemission process even at resonant conditions.

Place, publisher, year, edition, pages
2002. Vol. 116, no 2, 629-645 p.
Keyword [en]
RAY RAMAN-SCATTERING, AUGER SPECTRUM, CROSS-SECTIONS, DECAY, HCL, MOLECULES, PHOTOEMISSION, EXCITATION, INTERFERENCE, ELECTRON
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-13837DOI: 10.1063/1.1423329ISI: 000172926700019OAI: oai:DiVA.org:kth-13837DiVA: diva2:327689
Note
QC 20100630Available from: 2010-06-30 Created: 2010-06-30 Last updated: 2017-12-12Bibliographically approved
In thesis
1. Wave packet theory of resonant X-ray scattering
Open this publication in new window or tab >>Wave packet theory of resonant X-ray scattering
2001 (English)Doctoral thesis, comprehensive summary (Other scientific)
Place, publisher, year, edition, pages
Stockholm: KTH, 2001. x, 43 p.
Keyword
RXS, x-ray scattering, wave packets
National Category
Engineering and Technology
Identifiers
urn:nbn:se:kth:diva-3188 (URN)91-7283-111-1 (ISBN)
Public defence
2001-06-11, 00:00
Note
QC 20100629Available from: 2001-06-08 Created: 2001-06-08 Last updated: 2010-06-30Bibliographically approved

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Ågren, Hans

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