Please use this identifier to cite or link to this item: http://eadnurt.diit.edu.ua/jspui/handle/123456789/3652
Title: Novel physically adapted STO##-3G basis sets. Efficiency for prediction of second-order electric and magnetic properties of aromatic hydrocarbons
Authors: Voronkov, Eugene O.
Воронков, Євген Олегович
Воронков, Евгений Олегович
Voronkov, Yevgeniy O.
Rossikhin, V. V.
Okovytyy, Sergiy I.
Shatckih, A.
Bolshakov, V.
Leszczynski, Jerzy
Keywords: polarizability
magnetizability
nuclear magnetic shielding
ab initio
basis set
поляризовність
магнітна сприйнятливість
ядерне магнітне екранування
неемпірично
базисний набір
поляризуемость
магнитная восприимчивость
ядерное магнитное экранирование
неэмпирически
базисный набор
Scopus
скопус
Issue Date: 2012
Publisher: John Wiley & Sons, Inc.
Abstract: EN: Efficient scheme for construction of physically justified STO##-3Gel and STO##-3Gmag basis sets has been proposed. It is based upon the analysis of analytical form of the first-order correction functions to unperturbed STO basis sets under the perturbation by electric or magnetic fields. The test calculations of polarizability, magnetic susceptibility and chemical shifts performed for a series of aromatic compounds within the developed basis set in the framework of Hartree-Fock and Density Functional Theory (DFT) approaches show good agreement of the predicted properties with experiments. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Description: Voronkov, E. Novel physically adapted STO##-3G basis sets. Efficiency for prediction of second-order electric and magnetic properties of aromatic hydrocarbons / E. Voronkov, V. Rossikhin, S. Okovytyy, A. Shatckih, V. Bolshakov, J. Leszczynski // International Journal of Quantum Chemistry. — 2012. — Vol. 112. — Is. 12. — P.2444—2449.
URI: http://www.researchgate.net/publication/264670492_Novel_physically_adapted_STO-3G_basis_sets._Efficiency_for_prediction_of_second-order_electric_and_magnetic_properties_of_aromatic_hydrocarbons
http://eadnurt.diit.edu.ua/jspui/handle/123456789/3652
ISSN: 0020-7608 (print)
1097-461X (web)
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