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Colloquium | Nanoscience and Technology Division

Manifestation of Spin-Couplings in Computational Molecular Spectroscopies

NST Colloquium

Abstract: The computational modeling of molecular electronic spectroscopies requires a comprehensive treatment of spin and spin couplings to fully reproduce fine structure and peak splittings. In this talk, I will briefly review recent development in relativistic electronic structure theory from the Li research group, followed by computational studies of several advanced molecular spectroscopies. L-edge X-ray absorption, where large spin-orbit coupling splits the core 2p orbitals into two sublevels to produce the L2 and L3 edges, can now be computed with relativistic TDDFT methods. We have also developed new methods to compute magneto-optical spectroscopies, such as magnetic circular dichroism, which can provide extremely important insights into transition metal chemistry, including catalysis, properties of magnetic materials, and spin quantum entanglement.