miun.sePublications
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
Dynamic intensity model calculation of vibronic oscillator strengths for Cs2NaNdCl6: A molecular dynamics study
Mid Sweden University, Faculty of Science, Technology and Media, Department of Information Technology and Media.
Mid Sweden University, Faculty of Science, Technology and Media, Department of Information Technology and Media.
Lawrence Livermore National Laboratory, United States.
2006 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 110, no 43, 21424-21429 p.Article in journal (Refereed) Published
Abstract [en]

We present here a dynamic intensity model calculation of vibronic oscillator strengths for the Cs2NaNdCl6 compound by applying the method of molecular-dynamics simulation (MDS). The force field parameters used for the MDS reproduce the structure and several vibrational frequencies of Cs2NaNdCl6 very well. Both the static-coupling (SC) and dynamic-coupling (DC) mechanisms are taken into account for the intensity parameter calculations, in which the effective point charges and isotropic polarizabilities are optimized with respect to experimental energy levels. A comparison of intensity parameters and vibronic oscillator strengths between the two individual mechanisms indicates that the DC mechanism is operative. The calculated vibronic oscillator strengths for the combined SC and DC mechanism agree quite well with the available experimental values.

Place, publisher, year, edition, pages
2006. Vol. 110, no 43, 21424-21429 p.
Keyword [en]
molecular dynamics, rare-earth, vibronic spectra
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:miun:diva-1227DOI: 10.1021/jp062930wISI: 000241553500009Scopus ID: 2-s2.0-33751292558Local ID: 5911OAI: oai:DiVA.org:miun-1227DiVA: diva2:26259
Available from: 2008-09-30 Created: 2008-09-30 Last updated: 2016-09-30Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Ning, LixinEdvardsson, Sverker
By organisation
Department of Information Technology and Media
In the same journal
Journal of Physical Chemistry B
Natural Sciences

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 233 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