Magnetic shielding surface in molecules. Neutron as a probe in the hypothetical magnetic resonance spectroscopy.
It is proposed to analyze the magnetic shielding tensor as a continuous function of space point coordinates in atoms and molecules. Such a three-dimensional magnetic shielding surface should be very helpful for better understanding of nuclear magnetic shieldings, which is not a trivial problem. The magnetic shielding surface provides more information about molecular electronic structure than nuclear magnetic shieldings alone. A connection between magnetic shielding at an arbitrary point and nuclear magnetic shielding can be made by ''performing'' a hypothetical NMR experiment using a neutron as a virtual probe, instead of nuclei with nonzero magnetic moments. The theory is illustrated by the numerical results of the magnetic shielding surface calculations for atoms and small linear molecules.
- Journal
- Journal of Chemical Physics
- Volume
- 106
- Issue
- 14
- Year
- 1997
- Start Page
- 6061-6067
- URL
- https://dx.doi.org/10.1063/1.473268
- ISBN/ISSN
- 1089-7690; 0021-9606
- DOI
- 10.1063/1.473268