Please use this identifier to cite or link to this item: http://eadnurt.diit.edu.ua/jspui/handle/123456789/4351
Title: Accurate calculations of second-order electric and magnetic properties: Two ways of physically justified modifications of basis sets
Authors: Bolshakov, V.
Rossikhin, V. V.
Voronkov, Eugene O.
Воронков, Євген Олегович
Воронков, Евгений Олегович
Voronkov, Yevgeniy O.
Okovytyy, Sergiy I.
Leszczynski, Jerzy
Keywords: 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
Issue Date: Jun-2010
Publisher: Elsevier B.V.
Abstract: 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).
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
URI: 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
ISSN: 0301-0104
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