DFT Models of Molecular Species in Carbonate Molten Salts
| Autor: | W. Robert Carper, Phillip G. Wahlbeck, Trevor R. Griffiths |
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| Rok vydání: | 2012 |
| Předmět: |
Models
Molecular Bent molecular geometry Inorganic chemistry Carbonates Molecular Conformation Carbon Dioxide Spectrum Analysis Raman Molecular conformation Peroxides Surfaces Coatings and Films Monovalent Cations symbols.namesake chemistry.chemical_compound chemistry Materials Chemistry symbols Quantum Theory Physical chemistry Carbonate Salts Physical and Theoretical Chemistry Spectrum analysis Raman spectroscopy |
| Zdroj: | The Journal of Physical Chemistry B. 116:5559-5567 |
| ISSN: | 1520-5207 1520-6106 |
| DOI: | 10.1021/jp3016694 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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