Influence of the nuclear charge distribution and electron correlation effects on magnetic shieldings and spin-rotation tensors of linear molecules.

ABSTRACT: The nuclear charge distribution effects (NChDE) on two response properties, the NMR magnetic shielding ( σ ) and the nuclear spin-rotation (SR) constants ( M ), are analyzed. We do it employing point-like and Gaussian-like models for describing the nuclear charge density of three linear molecules: HBr, HI and HAt. According to our results, both properties are sensitive to the NChDE. We show that the NChDE are almost completely relativistic, i.e., they nearly vanish in the non-relativistic limit of both properties. We calculated the NChDE on σ and M , and analyzed the differences between them in terms of a relativistic relation between these two properties. Using that relation we found that the electronic core mechanisms are the

SUBMITTER: Aucar IA 

PROVIDER: S-EPMC9080724 | biostudies-literature | 2018 May

REPOSITORIES: biostudies-literature