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Rotationally averaged linear absorption spectra beyond the electric-dipole approximation
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering.
University of Toulouse III Paul Sabatier, France.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering.
2017 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 115, no 1-2, 63-74 p.Article in journal (Refereed) Published
Abstract [en]

Based on the recently developed implementation of the full semi-classical field-matter interaction operator, we present a numerically accurate yet efficient scheme to perform rotational averaging of linear absorption spectra beyond the electric-dipole approximation. This allows for a gauge-origin independent determination of UV/vis and X-ray absorption spectra for randomly oriented systems such as multilayers, liquids, and gas phase samples. The approach is illustrated by the determination of spectral intensities of electric-dipole allowed pi -amp;gt; pi* transitions and electric-dipole forbidden n -amp;gt;pi* transitions in the UV-vis region of the spectrum as well as electric-dipole forbidden 1s. 3d transitions in the X-ray region of the spectrum. The employed Lebedev quadrature scheme shows very fast convergence with respect to the number of symmetry-independent quadrature points-in all considered cases, the oscillator strengths for the randomly oriented systems are fully converged with use of only seven quadrature points. [GRAPHICS]

Place, publisher, year, edition, pages
TAYLOR & FRANCIS LTD , 2017. Vol. 115, no 1-2, 63-74 p.
Keyword [en]
Response theory; multipole-expansion free; rotational averaging; Lebedev quadrature; X-ray absorption
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:liu:diva-136373DOI: 10.1080/00268976.2016.1187773ISI: 000396794700008OAI: oai:DiVA.org:liu-136373DiVA: diva2:1087793
Note

Funding Agencies|Carlsberg Foundation [CF15-0792]; Knut and Alice Wallenberg Foundation [KAW-2013.0020]; Swedish Research Council [621-2014-4646]; Swedish National Infrastructure for Computing (SNIC), National Supercomputer Centre (NSC)

Available from: 2017-04-10 Created: 2017-04-10 Last updated: 2017-04-10

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CiteExportLink to record
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Citation style
  • apa
  • harvard1
  • ieee
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