Journal
JOURNAL OF THEORETICAL AND APPLIED PHYSICS
Volume 7, Issue 1, Pages -Publisher
SPRINGER HEIDELBERG
DOI: 10.1186/2251-7235-7-7
Keywords
Semiempirical potential; Ab initio molecular orbital calculations; Ionic hydrogen-bonded structures; Halide anion water clusters
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Funding
- program of China Scholarships Council
- National Natural Science foundation of China [10975019]
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Several semiempirical methods were utilized to analyze the structures and stabilities of X-(H2O)n (X = F, Cl; n = 1-4) clusters with respect to the number of water molecules through their comparison with ab initio molecular orbital calculations. Our results show that the recently developed PM6-DH+ semiempirical method can provide reasonable binding energies of hydrated fluoride and chloride ion clusters, which are consistent with the corresponding experimental results. For the optimized geometries of X = F, however, the semiempirical methods show that the global minima are close to HF(OH)(-)( H2O)(n-1) structures, which are different from the ab initio calculations. Meanwhile, the topological characteristics for the global minima of X = Cl obtained by semiempirical methods have the same symmetries with ab initio calculations. All calculation levels agree on the trend of decreasing ion-water interaction with the increasing number of water molecules. We also found a new structure of Cl-(H2O)(4) with a second hydration shell as a complement of previous studies. Those are very important data for our near-future study of on-the-fly semiempirical molecular dynamics (MD) or path integral MD simulation.
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