Accurate calculations of second-order electric and magnetic properties: Two ways of physically justified modifications of basis sets
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Переглянути архів Інформація| Поле | Співвідношення | |
| Title |
Accurate calculations of second-order electric and magnetic properties: Two ways of physically justified modifications of basis sets
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| Creator |
Bolshakov, V.
Rossikhin, V. V. Voronkov, Eugene O. Voronkov, Yevgeniy O. Okovytyy, Sergiy I. Leszczynski, Jerzy Воронков, Євген Олегович Воронков, Евгений Олегович |
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| Subject |
polarizability
magnetizability nuclear magnetic shielding ab initio basis set поляризовність ядерне магнітне екранування неемпірично базисний набір поляризуемость магнитная восприимчивость ядерное магнитное экранирование неэмпирически базисный набор |
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| Description |
Bolshakov, 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: 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). Pridneprovs’ka State Academy of Civil Engineering and Architecture, Dnepropetrovsk, Ukraine; Dnepropetrovsk National University, named after Oles Gonchar, Dnepropetrovsk, Ukraine; Jackson State University, Jackson, MS, USA |
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| Date |
2015-12-18T09:58:37Z
2015-12-18T09:58:37Z 2010-06 |
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| Type |
Article
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| Identifier |
0301-0104
doi:10.1016/j.chemphys.2010.04.033 http://eadnurt.diit.edu.ua/jspui/handle/123456789/4351 http://www.sciencedirect.com/science/article/pii/S0301010410001990 https://www.researchgate.net/publication/244328822_Accurate_calculations_of_second-order_electric_and_magnetic_properties_Two_ways_of_physically_justified_modifications_of_basis_set |
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| Language |
en
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| Publisher |
Elsevier B.V.
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