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A Polarization Propagator for Nonlinear X-ray Spectroscopies
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Linköping University, Sweden.
2016 (English)In: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 7, no 11, 1991-1995 p.Article in journal (Refereed) PublishedText
Abstract [en]

A complex polarization propagator approach has been developed to third order and implemented in density functional theory (DFT), allowing for the direct calculation of nonlinear molecular properties in the X-ray wavelength regime without explicitly addressing the excited-state manifold. We demonstrate the utility of this propagator method for the modeling of coherent near-edge X-ray two-photon absorption using, as an example, DFT as the underlying electronic structure model. Results are compared with the corresponding near edge X-ray absorption fine structure spectra, illuminating the differences in the role of symmetry, localization, and correlation between the two spectroscopies. The ramifications of this new technique for nonlinear X-ray research are briefly discussed.

Place, publisher, year, edition, pages
American Chemical Society , 2016. Vol. 7, no 11, 1991-1995 p.
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-189373DOI: 10.1021/acs.jpclett.6b00750ISI: 000377239200009PubMedID: 27159130ScopusID: 2-s2.0-84973568630OAI: diva2:947166

QC 20160707

Available from: 2016-07-07 Created: 2016-07-04 Last updated: 2016-07-07Bibliographically approved

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