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

AUCAR, IGNACIO AGUSTÍN; GOMEZ, SERGIO SANTIAGO; RUIZ DE AZÚA, MARTÍN CÉSAR; GIRIBET, CLAUDIA GLORIA; MELO, JUAN IGNACIO

Corrientes

Conferencia; 10th International Conference on relativistic effects in heavy elements - Chemistry and Physics; 2012

Universidad Nacional del Nordeste

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