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Dynamic intensity m...
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Ning, LixinMittuniversitetet,Institutionen för informationsteknologi och medier (-2013)
(author)
Dynamic intensity model calculation of vibronic oscillator strengths for Cs2NaNdCl6 : A molecular dynamics study
- Article/chapterEnglish2006
Publisher, publication year, extent ...
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2006-10-04
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American Chemical Society (ACS),2006
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printrdacarrier
Numbers
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LIBRIS-ID:oai:DiVA.org:miun-1227
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https://urn.kb.se/resolve?urn=urn:nbn:se:miun:diva-1227URI
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https://doi.org/10.1021/jp062930wDOI
Supplementary language notes
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Language:English
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Summary in:English
Part of subdatabase
Classification
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
Notes
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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.
Subject headings and genre
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molecular dynamics
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rare-earth
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vibronic spectra
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NATURAL SCIENCES
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NATURVETENSKAP
Added entries (persons, corporate bodies, meetings, titles ...)
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Edvardsson, SverkerMittuniversitetet,Institutionen för informationsteknologi och medier (-2013)(Swepub:miun)sveedv
(author)
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Åberg, D.Lawrence Livermore National Laboratory, United States
(author)
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MittuniversitetetInstitutionen för informationsteknologi och medier (-2013)
(creator_code:org_t)
Related titles
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In:Journal of Physical Chemistry B: American Chemical Society (ACS)110:43, s. 21424-214291520-61061520-5207
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