INVESTIGADORES
AUCAR Gustavo Adolfo
congresos y reuniones científicas
Título:
A full relativistic formalism that gives new insight into magnetic molecular properties
Autor/es:
GUSTAVO A. AUCAR, ALEJANDRO F. MALDONADO Y CARLOS A. GIMENEZ
Lugar:
Santiago de Compostela
Reunión:
Conferencia; 9th triennial Congress of the World Association of Theoretical and Computational Chemist WATOC; 2011
Institución organizadora:
WATOC
Resumen:
In this talk we will show new physical insight that makes more beautiful the understanding of NMR spectroscopic parameters when worked out within the full relativistic formalism from the outset. It will be based on polarization propagators, which are powerful theoretical tools as all propagator methods are. We will focus on the origin of diamagnetic contributions (virtual creation and annihilation of electron-positron pairs), spin and time reversal symmetry, gauge dependence and covariance; and the analysis of results of calculations of both spectroscopic parameters when the finite size of nuclei is considered and their values for molecules which contain more than three heavy atoms, like SnBrnI4-n.
