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Dynamic intensity m...
Dynamic intensity model calculation of vibronic oscillator strengths for Cs2NaNdCl6 : A molecular dynamics study
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- Ning, Lixin (författare)
- Mittuniversitetet,Institutionen för informationsteknologi och medier (-2013)
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- Edvardsson, Sverker (författare)
- Mittuniversitetet,Institutionen för informationsteknologi och medier (-2013)
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- Åberg, D. (författare)
- Lawrence Livermore National Laboratory, United States
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(creator_code:org_t)
- 2006-10-04
- 2006
- Engelska.
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Ingår i: Journal of Physical Chemistry B. - : American Chemical Society (ACS). - 1520-6106 .- 1520-5207. ; 110:43, s. 21424-21429
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Nyckelord
- molecular dynamics
- rare-earth
- vibronic spectra
- NATURAL SCIENCES
- NATURVETENSKAP
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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