Nuclear spin-spin coupling density functions and the Fermi hole
A Soncini, P Lazzeretti
JOURNAL OF CHEMICAL PHYSICS | AMER INST PHYSICS | Published : 2003
Fermi hole density functions were computed for the first-row hydrides. The relative maps were compared with those of one- and two-bonds nuclear spin-spin coupling density. The plots of density functions demonstrated that the Fermi hole, causing same-spin electron repulsion, drives the fundamental electron-coupled mechanism.