Novel Physically Adapted STO##-3G Basis Sets. Efficiency for Prediction of Second-Order Electric and Magnetic Properties of Aromatic Hydrocarbons

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dc.contributor.authorVoronkov, Eugene O.en
dc.contributor.authorVoronkov, Yevgeniy O.en
dc.contributor.authorRossikhin, V. V.en
dc.contributor.authorOkovytyy, Sergiy I.en
dc.contributor.authorShatckih, A.en
dc.contributor.authorBolshakov, V.en
dc.contributor.authorLeszczynski, Jerzyen
dc.date.accessioned2015-04-16T13:07:07Z
dc.date.available2015-04-16T13:07:07Z
dc.date.issued2012
dc.descriptionEugeneVoronkov: ORCID 0000-0003-4908-7496en
dc.description.abstractEN: 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.en_US
dc.description.sponsorshipОдеська державна академія будівництва та архітектури; Дніпропетровський національний університет ім. Олеся Гончара; Джексонський державний університет, СШАuk_UA
dc.description.sponsorshipOdessa State Academy of Civil Engineering and Architecture; Dnepropetrovsk National University; Jackson State University, Jackson, Mississippi, United Statesen_US
dc.identifierDOI: 10.1002/qua.23256
dc.identifier.citationVoronkov, 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.en
dc.identifier.issn0020-7608 (print)
dc.identifier.issn1097-461X (web)
dc.identifier.urihttp://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
dc.identifier.urihttp://eadnurt.diit.edu.ua/jspui/handle/123456789/3652
dc.language.isoenuk_UA
dc.publisherJohn Wiley & Sons, Inc.uk_UA
dc.subjectpolarizabilityuk_UA
dc.subjectmagnetizabilityuk_UA
dc.subjectnuclear magnetic shieldinguk_UA
dc.subjectab initiouk_UA
dc.subjectbasis setuk_UA
dc.subjectполяризовністьuk_UA
dc.subjectмагнітна сприйнятливістьuk_UA
dc.subjectядерне магнітне екрануванняuk_UA
dc.subjectнеемпіричноuk_UA
dc.subjectбазисний набірuk_UA
dc.subjectполяризуемостьuk_UA
dc.subjectмагнитная восприимчивостьuk_UA
dc.subjectядерное магнитное экранированиеuk_UA
dc.subjectнеэмпирическиuk_UA
dc.subjectбазисный наборuk_UA
dc.subjectScopusuk_UA
dc.subjectскопусuk_UA
dc.subjectКФuk_UA
dc.titleNovel Physically Adapted STO##-3G Basis Sets. Efficiency for Prediction of Second-Order Electric and Magnetic Properties of Aromatic Hydrocarbonsuk_UA
dc.typeArticleuk_UA
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