Scalar relativistic correction to nucleus-independent chemical shifts of coinage-metal compounds: How does the pseudopotential approximation perform?
The 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)]
2006
418
4-6
437
441
CAN 144:342329
77-7
Magnetic Phenomena
Department of Physical Chemistry,University of Geneva,Geneva,Switz.
Journal
written in English.
852145-95-0; 852146-95-3; 852146-98-6 Role: PRP (Properties) (scalar relativistic correction to nucleus-independent chem. shifts of lithium-noble metal coinage-metal compds. with pseudopotential approxn.)
REVIEWED
OTHER