Novel physically adapted STO##-3G basis sets. Efficiency for prediction of second-order electric and magnetic properties of aromatic hydrocarbons
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Переглянути архів Інформація| Поле | Співвідношення | |
| Title |
Novel physically adapted STO##-3G basis sets. Efficiency for prediction of second-order electric and magnetic properties of aromatic hydrocarbons
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| Creator |
Voronkov, Eugene O.
Voronkov, Yevgeniy O. Rossikhin, V. V. Okovytyy, Sergiy I. Shatckih, A. Bolshakov, V. Leszczynski, Jerzy Воронков, Євген Олегович Воронков, Евгений Олегович |
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| Subject |
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 |
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| 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.
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 Одеська державна академія будівництва та архітектури; Дніпропетровський національний університет ім. Олеся Гончара; Джексонський державний уныверситет, США Odessa State Academy of Civil Engineering and Architecture; Dnepropetrovsk National University; Jackson State University, Jackson, Mississippi, United States |
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| Date |
2015-04-16T13:07:07Z
2015-04-16T13:07:07Z 2012 |
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| Type |
Article
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| Identifier |
0020-7608 (print)
1097-461X (web) DOI: 10.1002/qua.23256 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 |
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| Language |
en
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| Publisher |
John Wiley & Sons, Inc.
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