Rodríguez-Fortea, A., Vilà-Nadal, L. and Poblet, J. M. (2008) Hydration of hydrogentungstate anions at different pH conditions: a Car−Parrinello molecular dynamics study. Inorganic Chemistry, 47(17), pp. 7745-7750. (doi: 10.1021/ic8007766)
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Abstract
Standard density functional theory calculations with a continuous model of solvation as well as Car−Parrinello molecular dynamics simulations are used to verify the increase of the coordination number of the WVI ion when the concentration of protons in the solution is increased: from tetrahedral coordination in tungstate and hydrogentungstate anions to octahedral coordination in tungstic acid.
Item Type: | Articles |
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Status: | Published |
Refereed: | Yes |
Glasgow Author(s) Enlighten ID: | Vila-Nadal, Dr Laia |
Authors: | Rodríguez-Fortea, A., Vilà-Nadal, L., and Poblet, J. M. |
College/School: | College of Science and Engineering > School of Chemistry |
Journal Name: | Inorganic Chemistry |
Publisher: | American Chemical Society |
ISSN: | 0020-1669 |
ISSN (Online): | 1520-510X |
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