An electron gas calculation of the nuclear magnetic shielding tensor of3Σu+H2

Calculation of Nuclear Magnetic Shielding Constants in Two Simple Systems

Proton magnetic shielding tensor in liquid water.

The nuclear magnetic shielding tensor is a sensitive probe of the local electronic environment, providing information about molecular structure and intermolecular interactions. The magnetic shielding tensor of the water proton has been determined in hexagonal ice, but in liquid water, where the tensor is isotropically averaged by rapid molecular tumbling, only the trace of the tensor has been m...

QED calculation of the nuclear magnetic shielding for hydrogen-like ions

V. A. Yerokhin, 2, 3 K. Pachucki, Z. Harman, 2 and C. H. Keitel Max Planck Institute for Nuclear Physics, Saupfercheckweg 1, D 69117 Heidelberg, Germany ExtreMe Matter Institute EMMI, GSI Helmholtzzentrum für Schwerionenforschung, Planckstraße 1, D-64291 Darmstadt, Germany St. Petersburg State Polytechnical University, Polytekhnicheskaya 29, St. Petersburg 195251, Russia Faculty of Physics, Uni...

The Conformations of 1-Thiacyclooctan-3-One Dynamic Nuclear Magnetic Resonance and Force-Field Calculation

The 1H and natural-abundance 13C-NMR spectra of 1-thiacyclooctan-3-one (1) have been measured from 25 to -100°C. Coalescence is observed in the 1H-NMR spectra of (1) at about -80°C, and attributed to ring inversion in a boat-chair conformation, which is the predominant conformation of (1). The free energy of activation (DG¹</s...

The Nuclear Magnetic Shielding of the F-Nuclei in KZnF3

Using solid state multiple pulse techniques the magnetic shielding tensors a of the F nuclei in a single crystal of KZnF 3 have been measured. The F~-site symmetry in KZnF3 , D 4 h , allows axial anisotropy of a and determines fully the principal shielding directions. Using CaF 2 as the reference compound, the average shielding is + 85 ppm and the shielding anisotropy is + 18.4 ppm. These resul...