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Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation
University of Southern Denmark, Denmark.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering.
University of Toulouse 3, France.
University of Southern Denmark, Denmark.
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2015 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 142, no 24, 244111- p.Article in journal (Refereed) Published
Abstract [en]

We present a formulation of molecular response theory for the description of a quantum mechanical molecular system in the presence of a weak, monochromatic, linearly polarized electromagnetic field without introducing truncated multipolar expansions. The presentation focuses on a description of linear absorption by adopting the energy-loss approach in combination with the complex polarization propagator formulation of response theory. Going beyond the electric-dipole approximation is essential whenever studying electric-dipole-forbidden transitions, and in general, non-dipolar effects become increasingly important when addressing spectroscopies involving higher-energy photons. These two aspects are examined by our study of the near K-edge X-ray absorption fine structure of the alkaline earth metals (Mg, Ca, Sr, Ba, and Ra) as well as the trans-polyenes. In following the series of alkaline earth metals, the sizes of non-dipolar effects are probed with respect to increasing photon energies and a detailed assessment of results is made in terms of studying the pertinent transition electron densities and in particular their spatial extension in comparison with the photon wavelength. Along the series of trans-polyenes, the sizes of non-dipolar effects are probed for X-ray spectroscopies on organic molecules with respect to the spatial extension of the chromophore.

Place, publisher, year, edition, pages
American Institute of Physics (AIP) , 2015. Vol. 142, no 24, 244111- p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:liu:diva-120463DOI: 10.1063/1.4922697ISI: 000357615100015PubMedID: 26133414OAI: oai:DiVA.org:liu-120463DiVA: diva2:845563
Note

Funding Agencies|Lundbeck Foundation; Danish Council for Independent Research; Knut and Alice Wallenberg Foundation [KAW-2013.0020]; Swedish Research Council [621-2014-4646]

Available from: 2015-08-12 Created: 2015-08-11 Last updated: 2017-12-04

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Kauczor, JoannaNorman, Patrick

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