Ultrafast photo-excitation dynamics in isolated, neutral water clusters

2011 ◽  
Vol 134 (9) ◽  
pp. 094305 ◽  
Author(s):  
H. T. Liu ◽  
J. P. Müller ◽  
M. Beutler ◽  
M. Ghotbi ◽  
F. Noack ◽  
...  
Keyword(s):  
Water Clusters ◽  
Neutral Water ◽  
Isolated Neutral ◽  
Excitation Dynamics

scholarly journals Infrared spectroscopy of neutral water clusters at finite temperature: Evidence for a noncyclic pentamer

2020 ◽  
Vol 117 (27) ◽  
pp. 15423-15428 ◽  
Author(s):  
Bingbing Zhang ◽  
Yong Yu ◽  
Yang-Yang Zhang ◽  
Shukang Jiang ◽  
Qinming Li ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Infrared Spectra ◽  
Liquid Water ◽  
Vacuum Ultraviolet ◽  
Water Clusters ◽  
Bulk Water ◽  
Infrared Spectroscopic Study ◽  
Stretching Vibration ◽  
Hydrogen Bonding Networks ◽  
Neutral Water

Infrared spectroscopic study of neutral water clusters is crucial to understanding of the hydrogen-bonding networks in liquid water and ice. Here we report infrared spectra of size-selected neutral water clusters, (H2O)n(n= 3−6), in the OH stretching vibration region, based on threshold photoionization using a tunable vacuum ultraviolet free-electron laser. Distinct OH stretch vibrational fundamentals observed in the 3,500−3,600-cm−1region of (H2O)5provide unique spectral signatures for the formation of a noncyclic pentamer, which coexists with the global-minimum cyclic structure previously identified in the gas phase. The main features of infrared spectra of the pentamer and hexamer, (H2O)n(n= 5 and 6), span the entire OH stretching band of liquid water, suggesting that they start to exhibit the richness and diversity of hydrogen-bonding networks in bulk water.

Structures, relative stability and binding energies of neutral water clusters, (H2O)2–30

2019 ◽  
Vol 43 (33) ◽  
pp. 13020-13037 ◽  
Author(s):  
Alhadji Malloum ◽  
Jean Jules Fifen ◽  
Zoubeida Dhaouadi ◽  
Serge Guy Nana Engo ◽  
Jeanet Conradie
Keyword(s):  
Relative Stability ◽  
Cluster Size ◽  
Water Clusters ◽  
Binding Energies ◽  
Neutral Water

We have revised the structures of neutral water clusters, (H2O)n=2–30, with the affordable M06-2X functional, presenting up to 25 isomers for each cluster size.

scholarly journals Below Band Gap Formation of Solvated Electrons in Neutral Water Clusters?

2020 ◽  
Vol 124 (39) ◽  
pp. 7959-7965
Author(s):  
Loren Ban ◽  
Christopher W. West ◽  
Egor Chasovskikh ◽  
Thomas E. Gartmann ◽  
Bruce L. Yoder ◽  
...  
Keyword(s):  
Band Gap ◽  
Water Clusters ◽  
Gap Formation ◽  
Solvated Electrons ◽  
Neutral Water

scholarly journals Neutral water clusters in the Earth’s atmosphere: The effect of orientational isomerism on their concentrations and thermodynamic parameters.

2020 ◽  
Author(s):  
E.A. Shirokova ◽  
◽  
A.G. Razuvaev ◽  
A.V. Mayorov ◽  
B. Aradi ◽  
...  
Keyword(s):  
Water Vapor ◽  
Gas Phase ◽  
Thermodynamic Parameters ◽  
Water Cluster ◽  
Water Clusters ◽  
Saturated Water Vapor ◽  
Earth’S Atmosphere ◽  
Saturated Water ◽  
Neutral Water ◽  
Earth's Atmosphere

In order to estimate the effect of orientational isomerism on the thermodynamic parameters and concentrations of water clusters in the gas phase, all possible structures of book, cageand prismconformations of water hexamer (H2O)6have been studied using the DFT (B3LYP/6-311++G(2d,2p)), G4, DFTB, W1BD and MB-pol calculations. It was found that taking into account of the orientational isomerism leads to the values of water cluster gas-phase concentrations different by 1–2 orders of magnitude from the results obtained when only single or several most energetically favorable structures are considered. The concentrations of all the considered hexamer structuresin the saturated water vapor at T= 298.15 K are estimated as 1.61 103(G4) and 8.17 105 (DFT) molecules/cm3.

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