Geodesic
The influence of hybrid potentials of the DFT method on the results of study of liquid crystal phase of a substance
Vestnik Sankt-Peterburgskogo universiteta. Prikladnaâ matematika, informatika, processy upravleniâ, no. 1 (2015), pp. 16-24 Cet article a éte moissonné depuis la source Math-Net.Ru

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Geometry and electronic structure of the dimers and trimers in CB5 molecule were studied by quantum-mechanical DFT method in the software package Gaussian 09. The influence of different types hybrid potentials on the results of the calculations was investigated. It is shown that the convergence process in the optimization of the geometry is more reliably implemented using B3LYP method. Binding energy in the associates obtained by different DFT methods are approximately the same. Bibliogr. 12. Il. 2. Tables 3.
Keywords: quantum chemistry, B3LYP, DFT, liquid crystals.
Mots-clés : M06 
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T. A. Andreeva; M. E. Bedrina. The influence of hybrid potentials of the DFT method on the results of study of liquid crystal phase of a substance. Vestnik Sankt-Peterburgskogo universiteta. Prikladnaâ matematika, informatika, processy upravleniâ, no. 1 (2015), pp. 16-24. http://geodesic.mathdoc.fr/item/VSPUI_2015_1_a1/

[1] Kaplan I. G., Introduction to the Theory of Intermolecular Interactions, Nauka, M., 1982, 312 pp.

[2] Andreeva T. A., Bedrina I. A., “Modeling the mechanism of interaction molecules in the liquid crystal phase”, The XLIII annual international conference on Control Processes and Stability, CPS'13, eds. A. S. Eremin, N. V. Smirnov, Izdat. Dom St. Petersburg University, St. Petersburg, 2012, 483–487

[3] Andreeva T. A., “Analysis of the hybrid potential of the density functional theory”, The XLIV annual international conference on Control Processes and Stability, CPS'14, eds. N. V. Smirnov, T. E. Smirnova, Izdat. Dom St. Petersburg University, St. Petersburg, 2013, 135–141

[4] Clark T., Handbook of Computational Chemistry: A Practical Guide to Chemical Structure and Energy Calculations Hardcover, Mir, M., 1990, 383 pp.

[5] Koch W., Holthausen M. C., A chemist's guide to density functional theory, Second Edition, Wiley-VSN, Berlin, Germany, 2001, 306 pp.

[6] Zhao Y., Truhlar D. G., “Density functionals with broad applicability in chemistry”, Accounts of chemical research, 41:2 (2008), 157–167 | DOI

[7] Raik A. V., Bedrina I. A., “Modeling of water adsorption process on crystal surfaces”, Vestn. of St. Petersburg University. Serie 10: Applied mathematics, computer science, control processes, 2011, no. 2, 67–75

[8] Bedrina M. E., Egorov N. V., Kuranov D. Y., Semenov S. G., “Calculation phthalocyaninatozinc on the high-efficiency computer complex”, Vestn. of St. Petersburg University. Serie 10: Applied mathematics, computer science, control processes, 2011, no. 3, 13–21

[9] Zhao Y., Truhlar D. G., “The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals”, Theor. Chem. Account, 2008, 215–241 | DOI

[10] Frisch M. J., Trucks G. W., Schlegel H. B. e. a., GAUSSIAN-09, Rev. C.01, Gaussian, Inc., Wallingford CT, 2010

[11] Bedrina M. E., Egorov N. V., Klemeshev V. A., “Modeling nanostructures on a high performance computing system”, Vestn. of St. Petersburg University. Serie 4: Physics, chemistry, 2010, no. 4, 136–140

[12] Raik A. V., Egorov N. V., Bedrina M. E., “Modelling intermolecular interaction potentials”, Vestn. of St. Petersburg University. Serie 10: Applied mathematics, computer science, control processes, 2012, no. 3, 79–87