Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
A Polarization Propagator for Nonlinear X-ray Spectroscopies
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Linköping University, Sweden.ORCID iD: 0000-0002-1191-4954
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) Published
Resource type
Text
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
Identifiers
URN: urn:nbn:se:kth:diva-189373DOI: 10.1021/acs.jpclett.6b00750ISI: 000377239200009PubMedID: 27159130Scopus ID: 2-s2.0-84973568630OAI: oai:DiVA.org:kth-189373DiVA: diva2:947166
Note

QC 20160707

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

Open Access in DiVA

No full text

Other links

Publisher's full textPubMedScopus

Search in DiVA

By author/editor
Ågren, HansNorman, Patrick
By organisation
Theoretical Chemistry and Biology
In the same journal
Journal of Physical Chemistry Letters
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 65 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf