Chemical bonding in water clusters

Lee, Chengteh; Chen, Han; Fitzgerald, George

doi:10.1063/1.468914

Cited by 139 publications

(120 citation statements)

References 23 publications

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“…[3][4][5] As we can see from Figs. 4 and 5, the hydrogen bond length in the second and third solvation shell is comparable with that of water clusters.…”

Section: Structure Of Large Hydrated Proton Clustersmentioning

confidence: 80%

Hydrated proton clusters: Ab initio molecular dynamics simulation and simulated annealing

Wei

Salahub

1997

The Journal of Chemical Physics

129

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An ab initio molecular dynamics simulation technique is developed employing the Born–Oppenheimer (BO) approach in the framework of a Gaussian implementation of Kohn–Sham density functional theory (DFT). Simulation results for H5O2+ at 200 K are reported. The density profiles, autocorrelation functions and power spectra are presented. The anharmonic frequencies at 200 K are found to be close to the harmonic frequencies calculated directly from quantum methods at 0 K. Structures of large hydrated proton clusters are optimized. Simulated annealing techniques were employed to search for low energy structures and found to be very useful for clusters with 7–8 water molecules. A few very different structures with ground state energy 1–2 kcal/mol apart are shown. H3O+ is found to be the central unit of a few structures optimized. The ionic hydrogen bond was responsible for the stability of the H9O4+ unit in the large hydrated proton clusters. We also find structures with nascent H5O2+ units at the center whose energy is close to, sometimes even lower than that of the H3O+ centered structures. This can be used to explain the solvation facilitated proton transfer in clusters and in solution. The vibrational frequencies of the structures we optimized are tabulated and compared with the experimental results of Price et al. Questions are raised regarding their prediction of a new feature due to water molecules in the third solvation shell. Some new features have been observed for large clusters with heretofore unpredicted structures.

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“…[3][4][5] As we can see from Figs. 4 and 5, the hydrogen bond length in the second and third solvation shell is comparable with that of water clusters.…”

Section: Structure Of Large Hydrated Proton Clustersmentioning

confidence: 80%

Hydrated proton clusters: Ab initio molecular dynamics simulation and simulated annealing

Wei

Salahub

1997

The Journal of Chemical Physics

129

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“…(H 2 O) n , n ! 3 clusters have been investigated extensively for a long time, in theoretical studies employing electronic structure techniques (e.g., ), a variety of analytical potentials (e.g., [14,15,), and a combination of both (e.g., [87][88][89][90][91][92][93][94][95][96][97]). For n ¼ 3-5, a cyclic lowest energy Figure 4.…”

Section: General Characteristics Of Cluster Oh Stretch Spectramentioning

confidence: 99%

Solid water clusters in the size range of tens–thousands of H₂O: a combined computational/spectroscopic outlook

Buch

Bauerecker²,

Devlin³

et al. 2004

International Reviews in Physical Chemistry

224

294

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2004) Solid water clusters in the size range of tens-thousands of H 2 O: a combined computational/spectroscopic outlook, A joint computational and experimental effort was directed towards the understanding of large solid water clusters. The computations included structure optimizations and calculations of OH stretch spectra for select sizes in the range n ¼ 20-931. The measurements focused predominantly on OH stretch spectroscopy as a function of mean cluster size. FTIR spectra are discussed for the size range of tens to hundreds-of-thousands of molecules. Photofragment spectroscopy in molecular beams is shown to be a sensitive probe of the outer cluster surfaces. The crucial element of the different experimental approaches is the control and the estimation of the mean cluster sizes. The combined experimental and computational results are consistent with the physical picture of quasispherical nanocrystals with disordered reconstructed surface layers. The surface reconstruction can be viewed as the outcome of recombination of surface dangling atoms, to increase the number of hydrogen bonds. The hydrogen bonds within the mostly crystalline subsurface layer are stretched by the interaction with the disordered component. The emergence of the (strained) crystal core occurs at a size of a few hundred H 2 O. Smaller clusters are described as compactamorphous.

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“…[22][23][24] This is probably due to a larger numbers of H-bonds in the finite INTs. The characteristic example is (H 2 O) 20 with INT 5 4 and INT 4 5 predicted to be global minima in many studies, [25][26][27] while the methods which attribute higher energies to the strains in water rings predict other structures to have lower energies. 28,29 The main problem in the consideration of water systems is that they allow for numerous arrangements of H-bonds.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen‐bond networks in finite ice nanotubes

Tokmachev

Dronskowski

2010

J Comput Chem

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An exhaustive analysis of all H-bond networks for finite elements of ice nanotubes formed by up to 32 water molecules (3,660,732 configurations in total) is performed. The results constitute a unique database and demonstrate the H-bond network formation and changes with the growth of the ice nanotube. The statistical analysis shows that H-bonds can be classified according to their structural positions, and there are remarkable dependencies of the cooperativity energy and bond lengths on the system's morphology. The study of low-energy configurations supports the conclusion about the ferroelectric order in ice nanotubes with odd numbers of water molecules in the ring.

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Chemical bonding in water clusters

Cited by 139 publications

References 23 publications

Hydrated proton clusters: Ab initio molecular dynamics simulation and simulated annealing

Hydrated proton clusters: Ab initio molecular dynamics simulation and simulated annealing

Solid water clusters in the size range of tens–thousands of H₂O: a combined computational/spectroscopic outlook

Hydrogen‐bond networks in finite ice nanotubes

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Chemical bonding in water clusters

Cited by 139 publications

References 23 publications

Hydrated proton clusters: Ab initio molecular dynamics simulation and simulated annealing

Hydrated proton clusters: Ab initio molecular dynamics simulation and simulated annealing

Solid water clusters in the size range of tens–thousands of H2O: a combined computational/spectroscopic outlook

Hydrogen‐bond networks in finite ice nanotubes

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Solid water clusters in the size range of tens–thousands of H₂O: a combined computational/spectroscopic outlook