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 continuou s function of space point coordinates in atoms and molecules. Such a t hree-dimensional magnetic shielding surface should be very helpful for better understanding of nuclear magnetic shieldings, which is not a t rivial problem. The magnetic shielding surface provides more informati on about molecular electronic structure than nuclear magnetic shieldin gs alone. A connection between magnetic shielding at an arbitrary poin t and nuclear magnetic shielding can be made by ''performing'' a hypot hetical 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. (C) 1997 American Institute of Physi cs.