Numerical analysis of full relativistic nuclear spin rotation tensor in HX and FX (X = H, F, Cl, Br and I) compounds

I. A. ACUAR; SERGIO S. GOMEZ; M.C. RUIZ DE AZUA; C. G. GIRIBET; J. I. MELO

Corrientes

Conferencia; International conference on relativistic effects in heavy elements - chemistry and physics; 2012

Universidad del Nordeste, IMIT CONICET

        In this work we present calculations of the spin rotation constant for the HX and FXcompounds (X=H,F,Cl,Br,I), obtained with a full four component theoretical expression forthis property which was recently proposed by the authors of this work. The relativistic RPAvalues of the spin rotation constant are quite close to the experimental values (specially forthe heavier compounds, with errors within 10% or less), and it is found that speciallyfor light atoms (H and F), nonrelativistic results do not follow the experimental trend as Xbecomes heavier, with errors up to 30%, thus indicating that relativity is important for thisproperty.