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Ab Initio quantum mechanical charge field study of hydrated bicarbonate ion: Structural and dynamical properties

✍ Scribed by Viwat Vchirawongkwin; Andreas B. Pribil; Bernd M. Rode

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
331 KB
Volume
31
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

The ab initio quantum mechanical charge field molecular dynamics (QMCF MD) formalism was applied to simulate the bicarbonate ion, HCO~3~^−^, in aqueous solution. The difference in coordination numbers obtained by summation over atoms (6.6) and for the solvent‐accessible surface (5.4) indicates the sharing of some water molecules between the individual atomic hydration shells. It also proved the importance to consider the hydration of the chemically different atoms individually for the evaluation of structural and dynamical properties of the ion. The orientation of water molecules in the hydration shell was visualized by the θ–tilt surface plot. The mean residence time in the surroundings of the HCO~3~^−^ ion classify it generally as a structure‐breaking ion, but the analysis of the individual ion‐water hydrogen bonds revealed a more complex behavior of the different coordination sites. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010

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