Geodesic
Modeling of interaction between a water molecule and crystal surfaces
Vestnik Sankt-Peterburgskogo universiteta. Prikladnaâ matematika, informatika, processy upravleniâ, no. 1 (2014), pp. 138-146

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An interaction model between a water molecule and magnesium oxide crystal surface is considered. The potential energy of the system is calculated with help the molecular mechanics method, that takes into account the atom-atom interaction using model semi-empirical potentials. Fragment of the crystal surface is represented by the cluster model, that consists of a finite number of atoms belonging to the surface and the nearest atomic planes. Different cluster models containing from 9 to 24 atoms of magnesium oxide were considered. It is shown that the distance between the water molecule and the surface in equilibrium point is 3 Å. It is found that the interaction is electrostatic in its nature. Stretching frequencies of the water molecule adsorbed at the surface are calculated. The results obtained are compared with the quantum-mechanical calculations. Bibliogr. 15. Il. 3. Table 1.
Keywords: molecular mechanics, intermolecular interaction potentials, metal oxides.
Mots-clés : adsorption 
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     author = {A. V. Raik and V. A. Klemeshev},
     title = {Modeling of interaction between a water molecule and crystal surfaces},
     journal = {Vestnik Sankt-Peterburgskogo universiteta. Prikladna\^a matematika, informatika, processy upravleni\^a},
     pages = {138--146},
     publisher = {mathdoc},
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A. V. Raik; V. A. Klemeshev. Modeling of interaction between a water molecule and crystal surfaces. Vestnik Sankt-Peterburgskogo universiteta. Prikladnaâ matematika, informatika, processy upravleniâ, no. 1 (2014), pp. 138-146. http://geodesic.mathdoc.fr/item/VSPUI_2014_1_a13/