Voronkov, Eugene O.Voronkov, Yevgeniy O.Rossikhin, V. V.Okovytyy, Sergiy I.Shatckih, A.Bolshakov, V.Leszczynski, Jerzy2015-04-162015-04-162012Voronkov, 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. – DOI: 10.1002/qua.23256.0020-7608 (print)1097-461X (web)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_hydrocarbonshttp://eadnurt.diit.edu.ua/jspui/handle/123456789/3652EugeneVoronkov: ORCID 0000-0003-4908-7496EN: 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.enpolarizabilitymagnetizabilitynuclear magnetic shieldingab initiobasis setполяризовністьмагнітна сприйнятливістьядерне магнітне екрануваннянеемпіричнобазисний набірполяризуемостьмагнитная восприимчивостьядерное магнитное экранированиенеэмпирическибазисный наборScopusскопусКФArticle