Molecular properties originated in molecular rotation: 4-component and LRESC analysis

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

Smolenice

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

Slovak Academy of Sciences

An original formulation of the relativistic molecular rotational g-tensor valid for heavy atom containing compounds is presentedcite{IA14}. Relativistic effects are further analyzed by carrying out the linear response within the elimination of the small component (LRESC) expansion. Observing quantitative results (4-component and LRESC) for model systems HX (X=F, Cl, Br, I), it can be seen small relativistic effects for this molecular property. However, varying the value of speed of light in 4-component calculations, it is possible to analize the precision of LRESC methodology, and determine relativistic effects of order higher than c$^{-2}$, so important as this ones. They are originated in spin-dependent effects.