Accurate Calculations of Second-Order Electric and Magnetic Properties: Two Ways of Physically Justified Modifications of Basis Sets

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dc.contributor.authorBolshakov, V.en
dc.contributor.authorRossikhin, V. V.en
dc.contributor.authorVoronkov, Eugene O.en
dc.contributor.authorVoronkov, Yevgeniy O.en
dc.contributor.authorOkovytyy, Sergiy I.en
dc.contributor.authorLeszczynski, Jerzyen
dc.date.accessioned2015-12-18T09:58:37Z
dc.date.available2015-12-18T09:58:37Z
dc.date.issued2010
dc.descriptionYevgeniy Voronkov: ORCID 0000-0003-4908-7496en
dc.description.abstractEN: Second-order electric and magnetic properties calculated using an approach based upon the simultaneous analytical dependence of the bond order matrix and basis set functions on the corresponding perturbation parameters have been obtained and analyzed for a series of organic molecules. Various methods of selection of basis set quality for different atoms in investigated molecules were examined in conjunction with calculations of 1H NMR chemical shifts. Comparison of the results obtained at different levels of theory (HF, DFT, MP2) demonstrates small correlation effects for polarizability and magnetic susceptibility while the electron correlation effects play crucial role for calculations of nuclear magnetic shielding (chemical shifts).en
dc.description.sponsorshipPridneprovs’ka State Academy of Civil Engineering and Architecture, Dnepropetrovsk, Ukraine; Dnepropetrovsk National University, named after Oles Gonchar, Dnepropetrovsk, Ukraine; Jackson State University, Jackson, MS, USAen
dc.identifierdoi:10.1016/j.chemphys.2010.04.033
dc.identifier.citationBolshakov, V. Accurate Calculations of Second-Order Electric and Magnetic Properties: Two Ways of Physically Justified Modifications of Basis Sets / V. Bolshakov, V. Rossikhin, E. Voronkov, S. Okovytyy, J. Leszczynski // Chemical Physics. – 2010. – Vol. 372. – Is. 1-3. – P.67—71. – doi:10.1016/j.chemphys.2010.04.033.en
dc.identifier.issn0301-0104
dc.identifier.otherdoi:10.1016/j.chemphys.2010.04.033
dc.identifier.urihttps://crust.ust.edu.ua/handle/123456789/4351
dc.identifier.urihttp://www.sciencedirect.com/science/article/pii/S0301010410001990
dc.identifier.urihttps://www.researchgate.net/publication/244328822_Accurate_calculations_of_second-order_electric_and_magnetic_properties_Two_ways_of_physically_justified_modifications_of_basis_set
dc.language.isoenen
dc.publisherElsevier B.V.en
dc.subjectpolarizabilityen
dc.subjectmagnetizabilityen
dc.subjectnuclear magnetic shieldingen
dc.subjectab initioen
dc.subjectbasis seten
dc.subjectполяризовністьuk_UA
dc.subjectядерне магнітне екрануванняuk_UA
dc.subjectнеемпіричноuk_UA
dc.subjectбазисний набірuk_UA
dc.subjectполяризуемостьru_RU
dc.subjectмагнитная восприимчивостьru_RU
dc.subjectядерное магнитное экранированиеru_RU
dc.subjectнеэмпирическиru_RU
dc.subjectбазисный наборru_RU
dc.subjectКФuk_UA
dc.titleAccurate Calculations of Second-Order Electric and Magnetic Properties: Two Ways of Physically Justified Modifications of Basis Setsen
dc.typeArticleen
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