DFT models of molecular species in carbonate molten salts

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dc.contributor.author Carper, W. Robert
dc.contributor.author Wahlbeck, Phillip G.
dc.contributor.author Griffiths, Trevor R.
dc.date.accessioned 2012-06-14T16:21:48Z
dc.date.available 2012-06-14T16:21:48Z
dc.date.issued 2012-05-10
dc.identifier.citation Carper W.R., Wahlbeck P.G., and Griffiths T.R. 2012. "DFT models of molecular species in carbonate molten salts". Journal of Physical Chemistry B. 116 (18): 5559-5567. en_US
dc.identifier.issn 1520-6106
dc.identifier.uri http://hdl.handle.net/10057/5122
dc.identifier.uri dx.doi.org/10.1021/jp3016694
dc.description Click on the DOI link below to access the article (may not be free). en_US
dc.description.abstract Raman spectra of high temperature carbonate melts are correlated with carbonate species modeled at 923 K using B3LYP/(6-311+G(2d,p)) density functional calculations. Species that are theoretically stable at 923 K include O2-, O-2(-), O-2(2-), CO32-, C2O62-, CO4-, CO42-, CO44-, CO52-, KCO4-, LiCO4-, KO2-, LiO2-, NaO2-, KO2, LiO2, NaO2, KCO3-, LiCO3-, and NaCO3-. Triangular, linear, and bent forms are theoretically possible for KO2- and NaO2-. Triangular and linear forms may exist for LiO2-. Linear and triangular versions are theoretically possible for LiO2- and KO2. A triangular version of NaO2 may exist. The correlation between measured and theoretical Raman spectra indicate that monovalent cations are to be included in several of the species that produce Raman spectra. en_US
dc.language.iso en_US en_US
dc.publisher American Chemical Association en_US
dc.relation.ispartofseries Journal of Physical Chemistry B;2012, v.116, no.18
dc.title DFT models of molecular species in carbonate molten salts en_US
dc.type Article en_US
dc.description.version Peer reviewed
dc.rights.holder Copyright © 2012 American Chemical Society

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