Density-Functional and Coupled-Cluster Singles-and-Doubles Calculations of the Nuclear Shielding and Indirect Nuclear Spin−Spin Coupling Constants of o-Benzyne

2006 ◽  
Vol 3 (1) ◽  
pp. 86-94 ◽  
Author(s):  
Trygve Helgaker ◽  
Michał Jaszuński
Keyword(s):  
Nuclear Spin ◽  
Density Functional ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Coupled Cluster ◽  
Nuclear Shielding ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

scholarly journals Nuclear magnetic resonance parameters in Zn2, Cd2 and Hg2 dimers: relativistic calculations

2021 ◽  
Vol 140 (3) ◽  
Author(s):  
Katarzyna Jakubowska ◽  
Magdalena Pecul
Keyword(s):  
Density Functional ◽  
Relativistic Effects ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Shielding Constants ◽  
Nuclear Shielding ◽  
Magnetic Resonance Parameters ◽  
Internuclear Distances ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

AbstractThe potential energy curves and the NMR properties: nuclear spin–spin coupling constants and nuclear shielding constants have been calculated for Zn2, Cd2 and Hg2 dimers using density functional theory. The calculations have been carried out using the relativistic four-component Dirac–Coulomb Hamiltonian, and, in the case of energy curves, also relativistic effective core potentials. In case of NMR parameters, the relativistic effects turned out to be critically important even for the lightest dimer, Zn2. The importance of the spin–orbit coupling depends on the internuclear distance: these effects tend to be significant for short internuclear distances.

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