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231224s2016 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24501
|2 doi
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|a eng
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|a Maekawa, Shintaro
|e verfasserin
|4 aut
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|a Refractive indices of organo-metallic and -metalloid compounds
|b A long-range corrected DFT study
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|c 2016
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 19.07.2018
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|a Date Revised 19.07.2018
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2016 Wiley Periodicals, Inc.
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|a Refractive indices of metal- and metalloid-containing compounds are systematically evaluated using the Lorentz-Lorenz equation with polarizabilities obtained via density functional theory (DFT). Among exchange-correlation functionals studied, the long-range corrected (LC) fuctionals yield the lowest errors for the polarizabilities of gaseous compounds and refractive indices of liquids. The LC-DFT predicts very well the wavelength dependence of refractive indices. A scheme for computing Abbe numbers of organometallic and organometaloid compounds is proposed and a refractive index - Abbe number plot for 80 compounds is constructed. The compounds containing heavier metals tend to have higher refractive index and lower Abbe number, but several outliers, among them Te(CH3 )2 , Ni(PF3 )4 , Sb(C2 F3 )3 , Hg(C2 F3 )2 , are found. For Hg(C2 F3 )2 , also the effect of intramolecular and intermolecular degrees of freedom on polarizability is investigated. The absolute relative error in polarizability decreases from 5.7% for monomer model to 1.7% when a dimer model (derived from the available experimental crystal data) is employed. © 2016 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Abbe number
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|a density functional theory
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|a optical dispersion
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|a polarizability
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|a refractive index
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|a Moorthi, Krzysztof
|e verfasserin
|4 aut
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|a Shigeta, Yasuteru
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 37(2016), 32 vom: 15. Dez., Seite 2759-2769
|w (DE-627)NLM098138448
|x 1096-987X
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| 773 |
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|g volume:37
|g year:2016
|g number:32
|g day:15
|g month:12
|g pages:2759-2769
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|u http://dx.doi.org/10.1002/jcc.24501
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