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Hydration of NaHCO3, KHCO3, (HCO3-)(2), HCO3- and CO32- from molecular dynamics simulation and speed of sound measurements
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
2011 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 507, no 1-3, 89-95 p.Article in journal (Refereed) Published
Abstract [en]

Car-Parrinello molecular dynamics and acoustic method have been applied to determine the hydration of HCO3- and CO32- ions in aqueous solution. From CPMD simulations the hydration numbers are 5.3 and 8.5 for the HCO3- and CO32- ions, respectively. From speed of sound and density measurements the hydration numbers for HCO3- and CO32- are 5.5 and 10.2, respectively. Our attempt to answer the old question concerning the status of HCO3 in solution quite well support the earlier spectroscopic results that no (HCO3)(2) is present in the solution but the existence of the minor amount of dimers cannot be definitely excluded.

Place, publisher, year, edition, pages
2011. Vol. 507, no 1-3, 89-95 p.
National Category
Chemical Sciences Inorganic Chemistry
Research subject
Chemistry with specialization in Inorganic Chemistry
URN: urn:nbn:se:uu:diva-153301DOI: 10.1016/j.cplett.2011.03.065ISI: 000289772600017OAI: oai:DiVA.org:uu-153301DiVA: diva2:416010
Available from: 2011-05-10 Created: 2011-05-10 Last updated: 2011-11-29Bibliographically approved

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