title: DFT models of molecular species in carbonate molten salts.
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 O(2-), O(2)(-), O(2)(2-), CO(3)(2-), C(2)O(6)(2-), CO(4)(-), CO(4)(2-), CO(4)(4-), CO(5)(2-), KCO(4)(-), LiCO(4)(-), KO(2)(-), LiO(2)(-), NaO(2)(-), KO(2), LiO(2), NaO(2), KCO(3)(-), LiCO(3)(-), and NaCO(3)(-). Triangular, linear, and bent forms are theoretically possible for KO(2)(-) and NaO(2)(-). Triangular and linear forms may exist for LiO(2)(-). Linear and triangular versions are theoretically possible for LiO(2)(-) and KO(2). A triangular version of NaO(2) 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.
authors.affiliation: Department of Chemistry, Wichita State University, Wichita, Kansas 67260-0051, USA. Bob.Carper@wichita.edu
authors.forename: W Robert
authors.initials: WR
authors.lastname: Carper
authors.forename: Phillip G
authors.initials: PG
authors.lastname: Wahlbeck
authors.forename: Trevor R
authors.initials: TR
authors.lastname: Griffiths
mesh_terms: D002245:Carbon Dioxide / Q000737:chemistry; D002254:Carbonates / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D010545:Peroxides / Q000737:chemistry; D011789:Quantum Theory; D012492:Salts / Q000737:chemistry*; D013059:Spectrum Analysis, Raman
chemical_list: D002254:Carbonates; D010545:Peroxides; D012492:Salts; D002245:Carbon Dioxide