Virtual Winter School on Computational Chemistry

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chemical bonding

  • Chemistry in a strong magnetic field

    Trygve Helgaker

    Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, Box 1033 Blindern, N-0315 Oslo, Norway

    Video Recording


    In a strong magnetic field, chemistry changes: electronic states change their character, atoms and molecules change their shape, and their interactions with radiation are affected, often in a dramatic manner [1–8]. Perhaps most surprisingly, new bonding mechanisms occur, giving rise to molecules that do not exist on Earth but may exist elsewhere such as in the atmospheres of magnetic white dwarfs [4,5]. The exotic chemistry of atoms and molecules in strong magnetic fields provides a fresh perspective on the familiar chemistry on Earth; at the same time, it provides a stress test for quantum chemistry, whose methods have been developed for Earth-like conditions. Density-functional theory, for example, must be re-examined and adapted for the molecules in strong magnetic fields and such modifications have relevance also for the calculation of magnetic properties such as shielding constants and magnetizabilities [7].
    In the talk, I give an overview of chemistry in strong magnetic fields and discuss the how the methods of quantum chemistry such as coupled-cluster theory [6] and density-functional theory [7] must be modified and adapted to study molecules and their electronic structure in magnetic fields.

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