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Double photoionization of alcohol molecules
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science, Soft X-Ray Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science, Soft X-Ray Physics.
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2009 (English)In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 80, no 3, 032516- p.Article in journal (Refereed) Published
Abstract [en]

The double valence photoionization spectra of methanol, ethanol, and n-propyl alcohol have been recorded using a time-of-flight photoelectron-photoelectron coincidence technique. The spectra show a well-defined onset followed by broad rounded bands. The lowest vertical double ionization energies have been determined for all molecules and are found to be 32.1, 29.6, and 28.2 eV, respectively. These energies have been applied along with single ionization energies from conventional photoelectron spectra to investigate a recently derived rule of thumb for determination of the lowest double ionization energy in molecules. Many-electron ab initio calculations have been performed on the dicationic ground states in good agreement with the experimental values. For methanol, also excited dicationic states have been calculated up to about 40 eV and used for a detailed interpretation of the experimental spectrum.

Place, publisher, year, edition, pages
2009. Vol. 80, no 3, 032516- p.
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-114304DOI: 10.1103/PhysRevA.80.032516ISI: 000270383900088OAI: oai:DiVA.org:uu-114304DiVA: diva2:293713
Available from: 2010-02-12 Created: 2010-02-12 Last updated: 2015-10-26Bibliographically approved
In thesis
1. Multi-Electron Coincidence Studies of Atoms and Molecules
Open this publication in new window or tab >>Multi-Electron Coincidence Studies of Atoms and Molecules
2010 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This thesis concerns multi-ionization coincidence measurements of atoms and small molecules using a magnetic bottle time-of-flight (TOF) spectrometer designed for multi-electron coincidence studies. Also, a time-of-flight mass spectrometer has been used together with the TOF electron  spectrometer for electron-ion coincidence measurements. The multi-ionization processes have been studied by employing a pulsed discharge lamp in the vacuum ultraviolet spectral region and synchrotron radiation in the soft X-ray region. The designs of the spectrometers are described in some detail, and several timing schemes suitable for the light sources mentioned above are presented.

Studies have been performed on krypton, molecular oxygen, carbon disulfide and a series of alcohol molecules. For the latter, double ionization spectra have been recorded and new information has been obtained on the dicationic states. A recently found rule-of-thumb  and quantum chemical calculations have been used to quantify the effective distance of the two vacancies in the dications of these molecules.

For Kr, O2, and CS2, single-photon core-valence spectra have been obtained at the synchrotron radiation facility BESSY II in Berlin and interpreted on the basis of quantum chemical calculations. These spectra show a remarkable similarity to conventional valence photoelectron spectra.

Spectra of triply charged ions were recorded, also at BESSY II, for Kr and CS2 by measuring, in coincidence, all three electrons ejected. The complex transition channels leading to tricationic states were mapped in substantial detail for Kr. It was found that for 3d-ionized krypton, the tricationic states are dominantly populated by cascade Auger decays via distinct intermediate states whose energies have been determined. The triple ionization spectra of CS2 from the direct double Auger effect via S2p, S2s and C1s hole states contain several resolved features and show selectivity based on the initial charge localisation and on the identity of the initial state.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2010. 71 p.
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 743
multi-ionization, electron emission, time-of-flight spectroscopy, coincidence spectroscopy, core-valence ionization, synchrotron radiation, electron correlation
National Category
Atom and Molecular Physics and Optics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
urn:nbn:se:uu:diva-122811 (URN)978-91-554-7805-6 (ISBN)
Public defence
2010-05-29, Häggsalen, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 13:15 (English)
Available from: 2010-05-03 Created: 2010-04-20 Last updated: 2013-09-20

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Andersson, EgilHeijkenskjöld, Filip
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Soft X-Ray PhysicsDepartment of Physics and Materials Science
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Physical Review A. Atomic, Molecular, and Optical Physics
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