DFT Models of Molecular Species in Carbonate Molten Salts | Zendy

W. Robert Carper | Zendy; P. G. Wahlbeck | Zendy; Trevor R. Griffiths | Zendy

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DFT Models of Molecular Species in Carbonate Molten Salts

Author(s) -

W. Robert Carper,

P. G. Wahlbeck,

Trevor R. Griffiths

Publication year - 2012

Publication title -

the journal of physical chemistry b

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.864

H-Index - 392

eISSN - 1520-6106

pISSN - 1520-5207

DOI - 10.1021/jp3016694

Subject(s) - raman spectroscopy , carbonate , chemistry , bent molecular geometry , density functional theory , spectral line , analytical chemistry (journal) , crystallography , thermodynamics , computational chemistry , organic chemistry , physics , astronomy , optics

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.

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