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Photoionization using the XCHEM approach: Total and partial cross sections of Ne and resonance parameters above the 2s(2)2p(5) threshold
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
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Number of Authors: 7
2017 (English)In: Physical Review A: covering atomic, molecular, and optical physics and quantum information, ISSN 2469-9926, E-ISSN 2469-9934, Vol. 96, no 2, 022507Article in journal (Refereed) Published
Abstract [en]

The XCHEM approach interfaces well established quantum chemistry packages with scattering numerical methods in order to describe single-ionization processes in atoms and molecules. This should allow one to describe electron correlation in the continuum at the same level of accuracy as quantum chemistry methods do for bound states. Here we have applied this method to study multichannel photoionization of Ne in the vicinity of the autoionizing states lying between the 2s(2)2p(5) and 2s(2)p(6) ionization thresholds. The calculated total photoionization cross sections are in very good agreement with the absolute measurement of Samson et al. [J. Electron Spectrosc. Relat. Phenom. 123, 265 (2002)], and with independent benchmark calculations performed at the same level of theory. From these cross sections, we have extracted resonance positions, total autoionization widths, Fano profile parameters, and correlation parameters for the lowest three autoionizing states. The values of these parameters are in good agreement with those reported in earlier theoretical and experimental work. We have also evaluated beta asymmetry parameter and partial photoionization cross sections and, from the latter, partial autoionization widths and Starace parameters for the same resonances, not yet available in the literature. Resonant features in the calculated beta parameter are in good agreement with the experimental observations. We have found that the three lowest resonances preferentially decay into the 2p(-1) epsilon d continuum rather than into the 2p(-1) epsilon s one [Phys. Rev. A 89, 043415 (2014)], in agreement with previous expectations, and that in the vicinity of the resonances the partial 2p(-1) epsilon s cross section can be larger than the 2p(-1) epsilon d one, in contrast with the accepted idea that the latter should amply dominate in the whole energy range. These results show the potential of the XCHEM approach to describe highly correlated process in the ionization continuum of many-electron systems, in particular molecules, for which the XCHEM code has been specifically designed.

Place, publisher, year, edition, pages
2017. Vol. 96, no 2, 022507
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Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-147108DOI: 10.1103/PhysRevA.96.022507ISI: 000406910600006OAI: oai:DiVA.org:su-147108DiVA: diva2:1148470
Available from: 2017-10-11 Created: 2017-10-11 Last updated: 2017-11-29Bibliographically approved

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