Infrared Spectra and Hydrogen‐Bonded Network Structures of Large Protonated Water Clusters H+(H2O)n (n=20–200)

Mizuse, Kenta; Mikami, Naohiko; Fujii, Asuka

doi:10.1002/anie.201003662

Cited by 100 publications

(130 citation statements)

References 34 publications

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“…Electron diffraction experiments performed in the 1980's suggested that water clusters become crystalline in the size range 200-1000 molecules [12]. This result was confirmed by vibrational IR spectroscopy experiments on pure water and Na-doped clusters [10,13], which suggest an onset of crystallization at about 275 water molecules [13]. Computer simulations support the assumption of amorphous-tocrystalline transition occurring above 200 molecules [14].…”

Section: Introductionmentioning

confidence: 59%

“…These structures are generally not favored with a large energy advantage, and entropic effects are also likely to play a role [47]. Although some authors supposed cage structures to occur around n≈15 [29,48], the most recent IR spectroscopy experiments suggest that the appearance of cage structure rather occurs at n=21, since the free OH peak ascribed to 2-coordinated water band, still rather intense at n=20, becomes suddenly much weaker at n=21 [10,39,49].…”

Section: Positively Charged Water Clustersmentioning

confidence: 99%

“…Experimentally, the physical properties of water clusters were mainly investigated through sizedependent abundance study in mass spectra of both positively charged [7,8] and negatively charged [9] species, through infrared (IR) spectroscopy [10] and using photoelectron spectroscopy [11]. Electron diffraction experiments performed in the 1980's suggested that water clusters become crystalline in the size range 200-1000 molecules [12].…”

Section: Introductionmentioning

confidence: 99%

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Experimental nanocalorimetry of protonated and deprotonated water clusters

Boulon

Braud

Zamith

et al. 2014

The Journal of Chemical Physics

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An experimental nanocalorimetric study of mass selected protonated (H 2 O) n H + and deprotonated (H 2 O) n-1 OH -water clusters is reported in the size range n=20-118. Water cluster's heat capacity exhibit a change of slope at size dependent temperatures varying from 90 to 140 K, which is ascribed to phase or structural transition. For both anionic and cationic species, these transition temperatures strongly vary at small sizes, with higher amplitude for protonated than for deprotonated clusters, and change more smoothly above roughly n35. There is a correlation between bonding energies and transition temperatures, which is split in two components for protonated clusters while only one component is observed for deprotonated clusters. These features are tentatively interpreted in terms of structural properties of water clusters.

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Section: Introductionmentioning

confidence: 59%

Section: Positively Charged Water Clustersmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Experimental nanocalorimetry of protonated and deprotonated water clusters

Boulon

Braud

Zamith

et al. 2014

The Journal of Chemical Physics

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“…The ion clusters can reflect the interactions among the ions in the bulk ILs to some extent [43][44][45]. The structures of conformers for ion clusters have enormous possibilities and are not the main interests of this work.…”

Section: Vibrational Frequenciesmentioning

confidence: 99%

Theoretical study on the structure and cation–anion interaction of triethylammonium chloroaluminate ionic liquid

Liu

Wang

et al. 2015

Computational and Theoretical Chemistry

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“…In the present work, the proposed algorithm is tested out on three isomers of (H 2 O) 16 12 cluster at MP2/6-311+G * * level of theory are compared to the corresponding experimental findings and/or theoretically calculated spectra. [51][52][53][54][55] …”

Section: Introductionmentioning

confidence: 99%

Accurate vibrational spectra via molecular tailoring approach: A case study of water clusters at MP2 level

Sahu

Gadre

2015

The Journal of Chemical Physics

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In spite of the recent advents in parallel algorithms and computer hardware, high-level calculation of vibrational spectra of large molecules is still an uphill task. To overcome this, significant effort has been devoted to the development of new algorithms based on fragmentation methods. The present work provides the details of an efficient and accurate procedure for computing the vibrational spectra of large clusters employing molecular tailoring approach (MTA). The errors in the Hessian matrix elements and dipole derivatives arising due to the approximation nature of MTA are reduced by grafting the corrections from a smaller basis set. The algorithm has been tested out for obtaining vibrational spectra of neutral and charged water clusters at Møller-Plesset second order level of theory, and benchmarking them against the respective full calculation (FC) and/or experimental results. For (H2O)16 clusters, the estimated vibrational frequencies are found to differ by a maximum of 2 cm(-1) with reference to the corresponding FC values. Unlike the FC, the MTA-based calculations including grafting procedure can be performed on a limited hardware, yet take a fraction of the FC time. The present methodology, thus, opens a possibility of the accurate estimation of the vibrational spectra of large molecular systems, which is otherwise impossible or formidable.

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Infrared Spectra and Hydrogen‐Bonded Network Structures of Large Protonated Water Clusters H⁺(H₂O)_n (n=20–200)

Cited by 100 publications

References 34 publications

Experimental nanocalorimetry of protonated and deprotonated water clusters

Experimental nanocalorimetry of protonated and deprotonated water clusters

Theoretical study on the structure and cation–anion interaction of triethylammonium chloroaluminate ionic liquid

Accurate vibrational spectra via molecular tailoring approach: A case study of water clusters at MP2 level

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