Vestnik Sankt-Peterburgskogo Universiteta. Seriya 10. Prikladnaya Matematika. Informatika. Protsessy Upravleniya
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Vestnik Sankt-Peterburgskogo Universiteta. Seriya 10. Prikladnaya Matematika. Informatika. Protsessy Upravleniya, 2015, Issue 1, Pages 16–24 (Mi vspui225)  
This article is cited in 2 scientific papers (total in 2 papers)

Applied mathematics

The influence of hybrid potentials of the DFT method on the results of study of liquid crystal phase of a substance

T. A. Andreeva, M. E. Bedrina

St. Petersburg State University, 7/9, Universitetskaya embankment, St. Petersburg, 199034, Russian Federation
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Abstract: 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, M06, liquid crystals.
Received: November 13, 2014
Bibliographic databases:
Document Type: Article
UDC: 539.194
Language: Russian
Citation: 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 S.-Petersburg Univ. Ser. 10. Prikl. Mat. Inform. Prots. Upr., 2015, no. 1, 16–24
Citation in format AMSBIB
\Bibitem{AndBed15}
\by T.~A.~Andreeva, M.~E.~Bedrina
\paper The influence of hybrid potentials of the DFT method on the results of study of liquid crystal phase of a substance
\jour Vestnik S.-Petersburg Univ. Ser. 10. Prikl. Mat. Inform. Prots. Upr.
\yr 2015
\issue 1
\pages 16--24
\mathnet{http://mi.mathnet.ru/vspui225}
\elib{https://elibrary.ru/item.asp?id=22988789}
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    • This publication is cited in the following 2 articles:
    Citing articles in Google Scholar: Russian citations, English citations
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