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First principles prediction of solid-state NMR parameters

DIPC Seminars

Speaker
Jonathan R. Yates, Oxford University, UK
When
2012/07/09
14:00
Place
Donostia International Physics Center (DIPC).Paseo Manuel de Lardizabal, 4 (nearby the Facultad de Quimica), Donostia
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First principles prediction of solid-state NMR parameters (Contact person: Ivo Souza, CFM CSIC-UPV/EHU) First principles prediction of solid-state NMR parameters. Nuclear Magnetic Resonance can be a highly sensitive probe of atomic scale structure and dynamics in the solid-state. In recent years the planewave pseudopotential approach has been used to compute the key NMR parameters in diamagnetic solids (magnetic shielding, electric field gradients and indirect dipolar coupling). I will outline the electronic origins of these NMR interactions. I will also try to convey the power (and limitations) of modern solid-state NMR, and the role calculations play in both the development and interpretation of novel NMR experiments. I will give particular focus to the indirect dipolar (J) coupling. This parameterises the electron mediated interaction between two nuclear spins and so provides direct information on the connectivities between atoms. Even for moderately heavy atoms it is important to take account of the effects of special relativity on the valence electrons.