Tuesday, 24 May 2005 - 3:30 PM

This presentation is part of: Electronic Structure in Chemistry II

Temperature effects on magnetic resonance parameters from first principles

Daniel Sebastiani and Jochen Schmidt. Max-Planck Institute for Polymer Research, 55128 Mainz, Germany

Car-Parrinello molecular dynamics simulations can be combined with the ab-initio calculation of spectroscopic properties. The simulations are used to sample representative parts of the system's phase space, followed by calculations of linear response properties in the framework of density functional perturbation theory. This powerful combination yields a parameter-free prediction of many experimentally accessible spectra in complex systems under realistic physical conditions. The focus in this presentation will be the calculation of nuclear quadrupole coupling constants from electric fields gradients and nuclearmagnetic resonance chemical shifts of liquid and supramolecular systems at ambient temperature.

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