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N1s and O1s double ionization of the NO and N2O molecules
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
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2014 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 140, no 4, 044309- p.Article in journal (Refereed) Published
Abstract [en]

Single-site N1s and O1s double core ionisation of the NO and N2O molecules has been studied using a magnetic bottle many-electron coincidence time-of-flight spectrometer at photon energies of 1100 eV and 1300 eV. The double core hole energies obtained for NO are 904.8 eV (N1s(-2)) and 1179.4 eV (O1s(-2)). The corresponding energies obtained for N2O are 896.9 eV (terminal N1s(-2)), 906.5 eV (central N1s(-2)), and 1174.1 eV (O1s(-2)). The ratio between the double and single ionisation energies are in all cases close or equal to 2.20. Large chemical shifts are observed in some cases which suggest that reorganisation of the electrons upon the double ionization is significant. Delta-self-consistent field and complete active space self-consistent field (CASSCF) calculations were performed for both molecules and they are in good agreement with these results. Auger spectra of N2O, associated with the decay of the terminal and central N1s(-2) as well as with the O1s(-2) dicationic states, were extracted showing the two electrons emitted as a result of filling the double core holes. The spectra, which are interpreted using CASSCF and complete active space configuration interaction calculations, show atomic-like character. The cross section ratio between double and single core hole creation was estimated as 1.6 x 10(-3) for nitrogen at 1100 eV and as 1.3 x 10(-3) for oxygen at 1300 eV. (C) 2014 AIP Publishing LLC.

Place, publisher, year, edition, pages
2014. Vol. 140, no 4, 044309- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-220812DOI: 10.1063/1.4853655ISI: 000331211700035OAI: oai:DiVA.org:uu-220812DiVA: diva2:706647
Available from: 2014-03-21 Created: 2014-03-20 Last updated: 2017-12-05Bibliographically approved
In thesis
1. Studies of Single and Multiple Ionization Processes in Rare Gases and some Small Molecules
Open this publication in new window or tab >>Studies of Single and Multiple Ionization Processes in Rare Gases and some Small Molecules
2014 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis various aspects of photoionization are investigated with respect to both single and multiple electron emission from atoms and molecules. The studies include both valence and core levels and involve transitions which leave the atoms or molecules in various charge states.

S2p electrons in the CS2 molecule were excited into Rydberg orbitals close to the ionization threshold. Subsequent autoionization leads to the emission of single electrons which were detected by a conventional electron spectrometer, bringing the molecule into various cationic states characterized by two valence holes and a Rydberg spectator electron. Vibrational progressions have been assigned as excitations of the totally symmetric v1 and the asymmetric stretching v3 modes in the cationic states.

Double ionization spectra of the CS2 molecule were recorded in the S2p and C1s innershell ionization regions using a magnetic bottle many-electron coincidence spectrometer, revealing dicationic states formed out of one inner-shell vacancy and one vacancy in the valence region. The spectrum connected to the S2p vacancy is richly structured in contrast to the spectrum connected to the C1s vacancy, which shows essentially one distinct band.

The development of a new variant of the magnetic bottle coincidence technique tailored for valence triple photoionization studies of rare gas atoms at synchrotron radiation sources is presented, overcoming the problem of high repetition rate in single-bunch operation of the storage ring. The studies of the rare gas atoms confirm that a correction of the lowest triple-ionization energy of Kr, currently listed in standard tables, is needed.

Also, single-site N1s and O1s double core ionization of the NO and N2O molecules and single-site O1s, C1s and S2p double core ionization of the OCS molecule has been studied with the magnetic bottle technique. Double core holes are of particular interest due to putatively larger chemical shifts compared to single core holes. The observed ratio between the double and single ionization energies are in all cases close or equal to 2.20.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2014. 55 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1132
National Category
Atom and Molecular Physics and Optics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-221128 (URN)978-91-554-8910-6 (ISBN)
Public defence
2014-05-16, sal 80121, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 13:15 (Swedish)
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Supervisors
Available from: 2014-04-24 Created: 2014-03-25 Last updated: 2014-04-29Bibliographically approved

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Hedin, LageEland, J. H. D.Zhaunerchyk, VitaliKarlsson, LeifPernestål, KjellFeifel, Raimund
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