Corminboeuf, Clemence2007-10-222007-10-222007-10-22200610.1016/j.cplett.2005.11.023https://infoscience.epfl.ch/handle/20.500.14299/13197The performance of commonly used pseudopotentials for calcns. of nucleus-independent chem. shifts (NICS) at the center of coinage-metal rings (M4Li2 (D4h), M = Cu, Ag, Au) was studied. The scalar relativity, which has a nonnegligible effect on NICS, is accurately described by the pseudopotential approxn. Overall, good agreement was obtained with all-electron relativistic methods, however, careful comparisons with these calcns. and consideration for large triple-zeta basis sets are recommended when aiming to accurately define the relative degree of diatropicity among compds. [on SciFinder (R)]NMR (chem. shiftnucleus-independent; scalar relativistic correction to nucleus-independent chem. shifts of lithium-noble metal coinage-metal compds. with pseudopotential approxn.); Electron delocalization; Electronic structure; Pseudopotential (scalar relativistic correction to nucleus-independent chem. shifts of lithium-noble metal coinage-metal compds. with pseudopotential approxn.); Cluster compounds Role: PRP (Properties) (scalar relativistic correction to nucleus-independent chem. shifts of lithium-noble metal coinage-metal compds. with pseudopotential approxn.)lithium silver gold copper coinage metal ring chem shifttext::journal::journal article::research article