Ab Initio quantum mechanical charge field study of hydrated bicarbonate ion: Structural and dynamical properties |
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Authors: | Viwat Vchirawongkwin Andreas B Pribil Bernd M Rode |
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Institution: | 1. Department of Chemistry, Faculty of Science, Chulalongkorn University, Phyathai Road, Prathumwan, Bangkok 10330, Thailand;2. Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A‐6020 Innsbruck, Austria |
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Abstract: | The ab initio quantum mechanical charge field molecular dynamics (QMCF MD) formalism was applied to simulate the bicarbonate ion, HCO3?, 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 HCO3? 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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Keywords: | QM/MM MD simulation QMCF simulation bicarbonate ion |
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