The Xα method with AB initio exchange parameters, diamagnetic susceptibility and nuclear magnetic shielding constants for several atoms

1985 ◽  
Vol 58 (1-2) ◽  
Author(s):  
R. Gáspár ◽  
Á. Nagy
Keyword(s):  
Ab Initio ◽  
Diamagnetic Susceptibility ◽  
Magnetic Shielding ◽  
Shielding Constants ◽  
Exchange Parameters ◽  
Nuclear Magnetic

NMR absolute shielding scales and nuclear magnetic dipole moments of transition metal nuclei

2020 ◽  
Vol 22 (13) ◽  
pp. 7065-7076 ◽  
Author(s):  
Andrej Antušek ◽  
Michal Repisky
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Systematic Error ◽  
Magnetic Dipole ◽  
Dipole Moments ◽  
Shielding Constants ◽  
Nuclear Magnetic

This work reports new, accurate nuclear magnetic dipole moments for transition metal nuclei where the long-standing systematic error due to obsolete diamagnetic correction has been eliminated by ab initio calculations of NMR shielding constants.

Nuclear magnetic shielding constants of liquid water: Insights from hybrid quantum mechanics/molecular mechanics models

2007 ◽  
Vol 126 (3) ◽  
pp. 034510 ◽  
Author(s):  
Jacob Kongsted ◽  
Christian B. Nielsen ◽  
Kurt V. Mikkelsen ◽  
Ove Christiansen ◽  
Kenneth Ruud
Keyword(s):  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Liquid Water ◽  
Magnetic Shielding ◽  
Shielding Constants ◽  
Nuclear Magnetic
Sign in / Sign up

Export Citation Format

Share Document