DFT calculations of hyperfine coupling constants of organicπradicals and comparison with empirical equations and experiment

2016 ◽  
Vol 54 (10) ◽  
pp. 835-841 ◽  
Author(s):  
Burkhard Kirste
Keyword(s):  
Dft Calculations ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Empirical Equations ◽  
Hyperfine Coupling Constants

scholarly journals Frontispiece: Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6 ]2− and [IrF6 ]2−

2018 ◽  
Vol 24 (20) ◽  
Author(s):  
Pi A. B. Haase ◽  
Michal Repisky ◽  
Stanislav Komorovsky ◽  
Jesper Bendix ◽  
Stephan P. A. Sauer
Keyword(s):  
Dft Calculations ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants ◽  
Relativistic Dft

scholarly journals Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6 ]2− and [IrF6 ]2−

2017 ◽  
Vol 24 (20) ◽  
pp. 5124-5133 ◽  
Author(s):  
Pi A. B. Haase ◽  
Michal Repisky ◽  
Stanislav Komorovsky ◽  
Jesper Bendix ◽  
Stephan P. A. Sauer
Keyword(s):  
Dft Calculations ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants ◽  
Relativistic Dft

Theory of hyperfine coupling constants of solvated molecules: Applications involving methyl and ClO2 radicals in different solvents

1996 ◽  
Vol 104 (2) ◽  
pp. 629-635 ◽  
Author(s):  
Berta Fernández ◽  
Ove Christiansen ◽  
Ota Bludsky ◽  
Poul Jo/rgensen ◽  
Kurt V. Mikkelsen
Keyword(s):  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants ◽  
Solvated Molecules

Spin Polarization, Delocalization, and the Effect of Nonplanarity in Hyperfine Coupling Constants of Perfluorinated Alkyl Radicals

2007 ◽  
Vol 111 (24) ◽  
pp. 5294-5299 ◽  
Author(s):  
Svetlin Mitov ◽  
Alexander Panchenko ◽  
Emil Roduner
Keyword(s):  
Spin Polarization ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants ◽  
Alkyl Radicals
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