INVESTIGADORES
MALDONADO Alejandro Fabian
congresos y reuniones científicas
Título:
QED effects on NMR spectroscopic parameters
Autor/es:
CARLOS A. GIMÉNEZ; ALEJANDRO F. MALDONADO; GUSTAVO A. AUCAR
Lugar:
Corrientes
Reunión:
Conferencia; Tenth International Conference on Relativistic Effects In Heavy-Elements (REHE 2012); 2012
Institución organizadora:
IMIT, CONICET - UNNE
Resumen:
The two most useful NMR spectroscopic parameters, the nuclearmagnetic shielding, σ, and the indirect nuclear J-coupling, arepowerful sensors for getting reliable information on the molecularstructure (electronic and geometric).In the last decade there was an extraordinary increase of theunderstanding of both, the electronic origin and magnitude ofrelativistic effects on molecular properties, being σ and J betweenthe most influenced by such effects. They are large and must beincluded in heavy-atom containing molecules in order to reproduceexperimental tendencies.On the other hand, the QED effects are the next step for gettingaccurate results of calculations of both NMR spectroscopicparameters.We show here an estimate of QED effects on both NMRspectroscopic parameters applying the Relativistic PolarizationPropagator Approach (RPPA) at RPA level. We show results ofshielding and J calculations for atoms and molecules.