Geodesic
Modelling intermolecular interaction potentials
Vestnik Sankt-Peterburgskogo universiteta. Prikladnaâ matematika, informatika, processy upravleniâ, no. 3 (2012), pp. 79-87

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Potentials of intermolecular interaction of a molecule of water with MgO and ZnO crystals (100) surface were calculated. The B3LYP/6-31G quantum mechanics method, which takes into account electron correlation, and the atom-atom potential method were used for calculations. Potentials of the water molecule interaction with the surface were approximated by the Buckingham analytic function. Analytical calculations were compared with the results obtained using the Levenberg-Marquardt method for non-linear least squares. Analytical expressions of potentials can be used to carry out statistical calculations using Monte-Carlo and molecular dynamics methods, which allow analyzing large numbers of molecules at a surface taking into account temperature changes.
Keywords: quantum mechanics, DFT, parallel computing, intermolecular interaction potentials
Mots-clés : adsorption. 
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     author = {A. V. Raik and N. V. Egorov and M. E. Bedrina},
     title = {Modelling intermolecular interaction potentials},
     journal = {Vestnik Sankt-Peterburgskogo universiteta. Prikladna\^a matematika, informatika, processy upravleni\^a},
     pages = {79--87},
     publisher = {mathdoc},
     number = {3},
     year = {2012},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VSPUI_2012_3_a7/}
}
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A. V. Raik; N. V. Egorov; M. E. Bedrina. Modelling intermolecular interaction potentials. Vestnik Sankt-Peterburgskogo universiteta. Prikladnaâ matematika, informatika, processy upravleniâ, no. 3 (2012), pp. 79-87. http://geodesic.mathdoc.fr/item/VSPUI_2012_3_a7/