UFR de Physique

Propositions de stages en laboratoire -- M2

Les offres sont actualisées en mai. Par exemple, les offres de stages pour l'année universitaire 2015-2016 seront mises en place en mai 2015, les offres de stages pour l'année universitaire 2016-2017 seront mises en place pour en mai 2016, etc.

Solvent Effects on the magnetic properties (NMR chemical shifts and magnetizabilities) of Molybdate ions via Frozen Density Embedding

  • Option International « Atmospheric Environnement » du parcours Lumière-Matière
  • Laboratoire: Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM)
  • Responsable du stage: André SEVERO PEREIRA GOMES (andre.gomes@univ-lille1.fr,
  • Mots clés: Frozen Density Embedding ; Molecular Properties ; Relativistic Effects ; Numerical Simulations
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The response of a molecule to perturbations induced by external of magnetic fields is a very power tool to characterize their electronic states. The nuclear magnetic resonance (NMR) spectroscopy is an experimental technique extensively used to study species in their electronic ground state. In NMR the atomic nuclei are put in resonance with an external magnetic field, and are more or less screened by the electron cloud around them. This way, any changes in the electron distribution around said nuclei, due to changes in molecular bonding or due to the interaction of a molecule with its environment (since most experiments are carried out in solution or in the solid state) will affect the NMR spectra. Due to the complexity of the experimentally studies systems, it is in general very useful to use quantum chemical calculations in order to better understand the relationship between what is measured and the electronic structure of the molecules one is interested on. Such theoretical modeling is quite expensive from a computational standpoint without the use of approximations to represent, for instance, the solvent or other species in the environment. A method that allows us to obtain molecular properties in a computationally efficient manner is the Frozen Density Embedding (FDE) approach. In this project we shall perform electronic structure calculations using FDE to determine the solvent effects on the NMR spectrum of 95Mo in MoO42-, as well as determine the molecular magnetic susceptibilities for this species in solution. During the internship the student will be required to acquaint him or herself, on the theory side, with FDE and with electronic structure methods including relativistic effects ; and on the practical side, with running electronic structure calculations and with the Python programming language, necessary in order to perform and postprocess the data obtained in the simulations.