• Bulletin of the Korean Chemical Society
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• v.28 no.5
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• pp.725-729
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• 2007

We present calculations for the acetonitrile - water clusters to examine the nature of interactions in the mixed clusters. We calculate conformers of various composition, either of σ -type (-OH and -CN binding linearly) or π -type (-OH and -CN interacting perpendicularly) structures for the acetonitrile - water clusters. We predict that the IR frequency of the proton-accepting C≡N stretching mode red-shifts in the σ -type clusters and blueshifts in π -type conformers, whereas the proton-donating ?OH stretching frequency red-shifts in all cases. We find that this intriguing pattern also applies to the acetonitrile - water clusters of various molar ratio.

• Bulletin of the Korean Chemical Society
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• v.3 no.2
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• pp.50-55
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• 1982

A study of small water clusters composed of two to seven molecules has been performed by using the revised empirical potential function for conformational analysis (REPFCA). Various structures of clusters have been investigated and the relative probability of cluster per molecule is discussed. In general, cyclic structures of water clusters are more favorable than open structures. It is found that cyclic pentamer is the most favorable unit structure in the water cluster.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.802-804
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• 2003

The relative stabilities of weak binding clusters are sensitive to temperature due to the entropy effect. Thus, here we report significant changes in relative stabilities between two low-energy electron-water trimer structures and those between three low-energy electron-water pentamer structures, as the temperature increases. The trimer and pentamer show structural changes around 200 K.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.695-702
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• 2003

Recent experimental and theoretical advances on the aromatic alcohol-water clusters are reviewed, focusing on the structure of the hydrogen bonding between the alcoholic OH group and the binding water molecules. The interplay of experimental observations and theoretical calculations for the elucidation of the structure is demonstrated for phenol-water, benzyl alcohol-water, substituted phenol-water, naphthol-water and tropolone -water clusters. Discussion is made on assigning the role (either proton-donating or -accepting) of the hydroxyl group by measuring the shifts of infrared frequency of the OH stretching mode in the cluster from that of bare aromatic alcohol for the experimental determination of the cluster structure.

• Bulletin of the Korean Chemical Society
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• v.26 no.12
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• pp.1953-1961
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• 2005

We have performed high-level quantum mechanical calculation for multiple proton transfer in HOCl + HCl and $H_2O$ + $ClONO_2$ on water clusters, which can be used as a model of the reactions on ice surface in stratospheric clouds. Multiple proton transfer on ice surface plays crucial role in these reactions. The structures of the clusters with 0-3 water molecules and the transition state structures for the multiple proton transfer have been calculated. The energies and barrier heights of the proton transfer were calculated at various levels of theory including multi-coefficient correlated quantum mechanical methods (MCCM) that have recently been developed. The transition state structures and the predicted reaction mechanism depend very much on the level of theory. In particular, the HF level can not correctly predict the TS structure and barrier heights, so the electron correlation should be considered appropriately.

• Bulletin of the Korean Chemical Society
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• v.7 no.5
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• pp.388-391
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• 1986

There are lipid phase theories and aqueous phase theories among the theories of anesthesia. For water clusters induced by anesthetizing molecules, the interaction energies are calculated using an empirical potential function and correlated with the anesthetizing partial pressures for mice. A good agreement was obtained with the theory that the water clusters around anesthetics play an important role on the anesthetic actions.

• Bulletin of the Korean Chemical Society
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• v.25 no.8
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• pp.1161-1164
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• 2004

Calculations are presented for phenol ?acetonitrile - $(water)_n$ (n = 1-3) clusters. We examine the nature of interactions in the mixed clusters by calculating and comparing the structures, relative energies and harmonic frequencies of isomers with different type of hydrogen bonding. The conformers exhibit quite different patterns in the shifts of the CN and OH stretching frequencies, depending on the type of hydrogen bonding. Cyclic hydrogen bonding among the water molecule(s), acetonitrile and phenolic OH proves very important in determining the relative stability. It is also shown that acetonitrile tends to bind to the OH group of phenol in low energy conformers.

• Journal of Advanced Marine Engineering and Technology
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• v.20 no.3
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• pp.11-18
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• 1996

Liquid droplets of water and argon surrounded by their vapor have been simulated by the milecular dynamics method. To explore the surface phenomena of clusters, each molecule is classified into 'liquid', 'surface', or 'vapor' with respect to the number of neighbor molecules. The contribution of a 'surface' molecule of the water cluster to the far infrared spectrum is almist the same as that of the 'liquid' molecule. Hence, the liquid-vapor interface is viewed as geometrically and temporally varying boundary of 'liquid' molecules with only a single layer of 'surface' molecules that might have different characteristics from the 'liquid' molecules. The time scale of the 'phase change' of each molecule is estimated for the argon cluster by observing the instantancous kinetic and potential energies of each molecule. To compare the feature of clusters with macroscopic droplets, the temperature dependence of the surface tension of the argon cluster is estimated.

• Journal of Advanced Marine Engineering and Technology
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• v.37 no.2
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• pp.144-148
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• 2013

In this paper, the ultra water-repellent thin films were prepared by RF PECVD. On the basis of surface morphology, chemical bonding states and plasma diagnostics, a formation model of clusters for the ultra water-repellent films was discussed from considerations of formation process and laser scattering results. Moreover, using laser scattering method, the relative change of quantity of nano-clusters or size of agglomerates could be confirmed. From the results, the films were deposited with nano-clusters and those of agglomerates, which formed in organosilicon plasma, and formation of agglomerates were depended on the deposition time.

• Journal of the Korean Chemical Society
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• v.67 no.5
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• pp.333-338
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• 2023

In this study, the H₂O reaction with SiO clusters was investigated using ab initio Monte Carlo simulations and density functional theory calculations. Three chemistry models, PBE1/DGDZVP (Model 1), PBE1/DGDZVP (Si atom), and aug-cc-pVDZ (O and H atoms), (Model 2) and PBE1/aug-cc-pVDZ (Model 3), were used. The average bond lengths, as well as the relative and reaction energies, were calculated using Models 1, 2, and 3. The average bond lengths of Si-O and O-H are 1.67-1.75 Å and 0.96-0.97 Å, respectively, using Models 1, 2, and 3. The most stable structures were formed by the H transfer from an H₂O molecule except for Si₃O₃-H₂O-1 cluster. The Si₃O₃ cluster with H₂O exhibited the lowest reaction energy. In addition, the Bader charge distributions of the Si_nO_n and (SiO)_n-H₂O clusters with n = 1-7 were calculated using Model 1. We determined that the reaction sites between H₂O and the SiO clusters possessed the highest fraction of electrons.