Theoretical study of the relativistic molecular rotational g-tensor

AUCAR, IGNACIO AGUSTÍN; GOMEZ, SERGIO SANTIAGO; GIRIBET, CLAUDIA GLORIA; MARTÍN C. RUIZ DE AZUA

Smolenice

Conferencia; 11 th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics; 2014

An original formulation of the relativistic molecular rotational g-tensor valid for heavy atom containing compounds is presented. Relativistic effects are further analyzed by carrying out the linear response within the elimination of the small component (LRESC) expansion. Quantitative results for model systems HX (X=F, Cl, Br, I) are obtained at the RPA level of approximation, using the DIRAC code[2], showing small relativistic effects for this molecular property.