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.
Nuclear spin-spin coupling density functions and the Fermi hole
Soncini A.;
2003
Abstract
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.File in questo prodotto:
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