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Rotationally averaged linear absorption spectra beyond the electric-dipole approximation
2017 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 115, 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 π → π* transitions and electric-dipole forbidden n → π* 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. © 2016 Informa UK Limited, trading as Taylor & Francis Group

Place, publisher, year, edition, pages
Taylor & Francis, 2017. Vol. 115, 63-74 p.
Keyword [en]
Lebedev quadrature, multipole-expansion free, Response theory, rotational averaging, X-ray absorption, Absorption spectra, Electromagnetic wave absorption, Electric-dipole approximation, Linear absorption spectra, Multipole expansions, Oscillator strengths, Spectral intensity, X ray absorption
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198702DOI: 10.1080/00268976.2016.1187773ScopusID: 2-s2.0-84973664411OAI: oai:DiVA.org:kth-198702DiVA: diva2:1059140
Note

Correspondence Address: List, N.H.email: nanna.holmgaard.list@ifm.liu.se. QC 20170116

Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2017-01-16Bibliographically approved

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