Hylleraas Seminar, Laurens Peters

Hylleraas seminar, hosted in Oslo

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Speaker: Laurens Peters

Title: Hydrogen Clusters in Strong Magnetic Fields: Basis Sets, Structures, and Bonding

Abstract: Strong magnetic fields have an enormous influence on the structure and bonding of molecules, making it a stress test for regular Gaussian basis sets. In my talk, I will demonstrate this using the example of hydrogen clusters that form large two-dimensional structures perpendicular to the field. To this end, I will derive a 'minimal' basis set of hydrogen in a magnetic field, which is used subsequently to calculate hydrogen clusters with up to seven atoms. Based on the resulting structures, orbitals, and orbital energies, I will then discuss the paramagnetic bond as the driving force in the formation of these systems.

Published Nov. 24, 2022 12:11 PM - Last modified Nov. 24, 2022 12:11 PM