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Solubility and Solvation of Carbon Dioxide in the Molten Li 2 CO 3 /Na 2 CO 3 /K 2 CO 3 (43.5:31.5:25.0 mol‐%) Eutectic Mixture at 973 K II. Theoretical Part
Author(s) -
Peeters Daniel,
Moyaux Dominique,
Claes Paul
Publication year - 1999
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/(sici)1099-0682(199904)1999:4<589::aid-ejic589>3.0.co;2-a
Subject(s) - chemistry , solubility , solvation , eutectic system , carbonate , carbon dioxide , inorganic chemistry , ion , dissolution , carbon fibers , affinities , organic chemistry , stereochemistry , alloy , materials science , composite number , composite material
A theoretical study of the structure and stability of the dicarbonate ion has been performed at the Hartree–Fock, MP2, and QCI/SD levels. A flexible 6‐31+G(d) basis set was used to allow for the diffuse electron density appearing in the anions. A stable anion corresponding to two CO 2 entities covalently bound to a central oxygen has been found. The formation reaction starting from the carbonate anion and carbon dioxide has also been studied. Its thermodynamic features favour the formation of the dicarbonate anion, which in turn may account for the impressive solubility of carbon dioxide in carbonate melts.