Journal
MOLECULAR PHYSICS
Volume 101, Issue 20, Pages 3103-3109Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970310001617784
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In this work relativistic corrections to the magnetic shielding constant (sigma(M)), which arise from scalar field-dependent operators (both linear and bilinear), are calculated and decomposed into contributions from molecular orbitals (MOs). Numerical results for the magnetic shielding constant of the heavy nucleus X in closed shell atomic ions X - and HX compounds (X = F, Cl, Br, I) are presented. The relative importance of inner-shell and valence electrons in the definition of each one of these terms is thus assessed and its relation with their sensitivity to changes in a chemical environment is discussed.
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