Diamagnetic contributions to NMR magnetic shieldings

A. MALDONADO AND G. AUCAR

Domaine Saint – Jacquest. Ottrott

Congreso; Relativistic Effects on Heavy Elements (REHE); 2007

REHE

During the last few years several theories and ab initio models that include relativistic effects on magnetic shieldings at different levels were published. They are: full relativistic; semirelativistics, like the LR-ESC and the perturbational model and quasirelativistics.                 In a recent work we have shown that the principal propagator at PZOA level can be expressed as a series, and the total contribution of that series would be close to 100% for the diamagnetic term of σ.                 The aim of this work is to have a deeper insight on the characteristic of that series like its universality, a possible basis set dependence and its total contribution to σd