Solubility and Solvation of Carbon Dioxide in the Molten Li2CO3/Na2CO3/K2CO3 (43.5:31.5:25.0 mol-%) Eutectic Mixture at 973 K II. Theoretical Part

✍ Scribed by Daniel Peeters; Dominique Moyaux; Paul Claes

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 162 KB
• Volume: 1999
• Category: Article
• ISSN: 1434-1948
• DOI: 10.1002/(sici)1099-0682(199904)1999:4<589::aid-ejic589>3.0.co;2-a

✦ Synopsis

A theoretical study of the structure and stability of the formation reaction starting from the carbonate anion and carbon dioxide has also been studied. Its thermodynamic dicarbonate ion has been performed at the Hartree-Fock, MP2, and QCI/SD levels. A flexible 6-31+G(d) basis set was features favour the formation of the dicarbonate anion, which in turn may account for the impressive solubility of carbon used to allow for the diffuse electron density appearing in the anions. A stable anion corresponding to two CO 2 entities dioxide in carbonate melts. covalently bound to a central oxygen has been found. The approach, the carbonate ions are assumed to be able to