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Hydration of the Fluoride Anion: Structures and Absolute Hydration Free Energy from First-Principles Electronic Structure Calculations

Zhan, Chang-Guo, Dixon, David A.·2004·The Journal of Physical Chemistry A
DOI 10.1021/jp0311512
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Abstract

A series of first-principles electronic structure calculations have been performed to determine the most stable structures of F - (H 2 O) n clusters ( n = 4, 8, 12, and 16) and the hydration free energy of fluoride anion (F - ). The calculated results show that a new, tetrahedrally coordinated fluoride anion hydration structure F - (H 2 O) 4 cluster is lower in Gibbs free energy than the previously considered most stable structure of F - (H 2 O) 4 . The first ab initio prediction of potential stable hydration structures for F - (H 2 O) n clusters ( n = 8, 12, and 16) are given. The energetic results show that the tetrahedrally coordinated fluoride anion hydration structure becomes more stable as compared to the other hydration structures with a pyramidal coordination, i.e., a surface ion cluster state, as the cluster size increases from n = 8 to n = 12 to n = 16. This suggests that, with increasing n, the fluoride anion will be internally solvated in large enough F - (H 2 O) n clusters. These results provide insight into the transition from the hydration structure found in small gas-phase hydrated-anion clusters to the hydration structure observed in aqueous solution. The calculated results show that, for a given n, the bulk solvent effects can qualitatively change the relative thermodynamic stability of different possible isomers of F - (H 2 O) n clusters and the most stable structure in solution is not necessarily the most stable structure in the gas phase. When n = 16, a p…

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Metadata

Authors
Zhan, C.-G., & Dixon, D. A.
Affiliations
Fundamental Sciences Directorate, Pacific Northwest National Laboratory, MS K9-90, P.O. Box 999, Richland, Washington 99352
Venue
The Journal of Physical Chemistry A
Publisher
American Chemical Society (ACS)
Published
2004-02-25
Volume
108
Issue
11
Pages
2020-2029
ISSN
  • 1089-5639
  • 1520-5215
DOI
10.1021/jp0311512
Cited by
191
References
1
Language
en

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