Global minima of protonated water clusters

Hodges, Matthew P.; Wales, David J.

doi:10.1016/s0009-2614(00)00584-4

Cited by 176 publications

(183 citation statements)

References 34 publications

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“…This result is in agreement with those of ͑H 2 O͒ n by femtosecond MPI. 13 [42][43][44][45][46] These irregular intensity patterns have been supported for several different types of experiments. [14][15][16][17][18][19][20] Although the 26.5 eV photon energy is absorbed by a water cluster, no doubly charged species are apparent in the mass spectrum.…”

Section: Resultsmentioning

confidence: 59%

“…This set of intensities indicates that the parent ion P 21 ͓created from ͑H 2 O͒ 22 ionized by 26.5 eV photon͔ does not evidence an especially stable structure even though calculations suggest enhanced stability for P 21 . [42][43][44][45][46] Collecting and organizing all these facts lead one to the conclusion that the intensity anomalies ca. n =21 are due to the unstable behavior of the metastable parent ion P 22 , ͑H 2 O͒ 22 H + , which arises from the neutral cluster ͑H 2 O͒ 23 in the molecular beam.…”

Section: Resultsmentioning

confidence: 99%

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Dynamics and fragmentation of van der Waals clusters: (H2O)n, (CH3OH)n, and (NH3)n upon ionization by a 26.5eV soft x-ray laser

Dong

Heinbuch

Rocca

et al. 2006

The Journal of Chemical Physics

102

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A tabletop soft x-ray laser is applied for the first time as a high energy photon source for chemical dynamics experiments in the study of water, methanol, and ammonia clusters through time of flight mass spectroscopy. The 26.5 eV/photon laser ͑pulse time duration of ϳ1 ns͒ is employed as a single photon ionization source for the detection of these clusters. Only a small fraction of the photon energy is deposited in the cluster for metastable dissociation of cluster ions, and most of it is removed by the ejected electron. Protonated water, methanol, and ammonia clusters dominate the cluster mass spectra. Unprotonated ammonia clusters are observed in the protonated cluster ion size range 2 ഛ n ഛ 22. The unimolecular dissociation rate constants for reactions involving loss of one neutral molecule are calculated to be ͑0.6-2.7͒ ϫ 10 4 , ͑3.6-6.0͒ ϫ 10 3 , and ͑0.8-2.0͒ ϫ 10 4 s −1 for the protonated water ͑9 ഛ n ഛ 24͒, methanol ͑5 ഛ n ഛ 10͒, and ammonia ͑5 ഛ n ഛ 18͒ clusters, respectively. The temperatures of the neutral clusters are estimated to be between 40 and 200 K for water clusters ͑10ഛ n ഛ 21͒, and 50-100 K for methanol clusters ͑6 ഛ n ഛ 10͒. Products with losses of up to five H atoms are observed in the mass spectrum of the neutral ammonia dimer. Large ammonia clusters ͑NH 3 ͒ n ͑n Ͼ 3͒ do not lose more than three H atoms in the photoionization/ photodissociation process. For all three cluster systems studied, single photon ionization with a 26.5 eV photon yields near threshold ionization. The temperature of these three cluster systems increases with increasing cluster size over the above-indicated ranges.

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Section: Resultsmentioning

confidence: 59%

Section: Resultsmentioning

confidence: 99%

Dynamics and fragmentation of van der Waals clusters: (H2O)n, (CH3OH)n, and (NH3)n upon ionization by a 26.5eV soft x-ray laser

Dong

Heinbuch

Rocca

et al. 2006

The Journal of Chemical Physics

102

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“…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%

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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“…With the ASP model 8 , Hodges and Wales suggested a multiple-ring isomer (024 -see Fig.1) as the global minimum 9 . Based on the MS-EVB model 10 , Christie and Jordan found that a branched tree structure (402) is more stable 11 .…”

Section: Introductionmentioning

confidence: 99%

First principle study on the structure of H⁺(H₂O)₆

Kuo

2006

J. Phys.: Conf. Ser.

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Global minima of protonated water clusters

Cited by 176 publications

References 34 publications

Dynamics and fragmentation of van der Waals clusters: (H2O)n, (CH3OH)n, and (NH3)n upon ionization by a 26.5eV soft x-ray laser

Dynamics and fragmentation of van der Waals clusters: (H2O)n, (CH3OH)n, and (NH3)n upon ionization by a 26.5eV soft x-ray laser

Experimental nanocalorimetry of protonated and deprotonated water clusters

First principle study on the structure of H⁺(H₂O)₆

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Global minima of protonated water clusters

Cited by 176 publications

References 34 publications

Dynamics and fragmentation of van der Waals clusters: (H2O)n, (CH3OH)n, and (NH3)n upon ionization by a 26.5eV soft x-ray laser

Dynamics and fragmentation of van der Waals clusters: (H2O)n, (CH3OH)n, and (NH3)n upon ionization by a 26.5eV soft x-ray laser

Experimental nanocalorimetry of protonated and deprotonated water clusters

First principle study on the structure of H+(H2O)6

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First principle study on the structure of H⁺(H₂O)₆