DFT models of molecular species in carbonate molten salts

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