Hylleraas Seminar, Lucas Lang

Hylleraas seminar, hosted in Oslo

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Speaker. Lucas Lang

Title. Solution of a puzzle: Rigorous quantum chemistry confirms classical theory of pseudo-contact chemical shifts

Abstract. There exists a classical equation that expresses long-range pseudo-contact NMR chemical shifts of paramagnetic compounds in terms of their susceptibility tensor. This theory has been successfully applied in countless studies for many decades. Recently, an alternative theory grounded in first-principles quantum chemistry was developed that turned out to be in conflict with the classical theory. For several years, it was unclear why these two treatments differ and which one should be preferred.
In this talk, I will present our recent insights into this problem. In particular, upon including previously neglected terms into the Hamiltonian, one can re-derive the classical theory from a rigorous quantum-chemical treatment. I will also discuss gauge invariance, which can be used for obtaining the same result without assuming a specific form for the Hamiltonian. These results have important implications for future developments in the theory of pseudo-contact chemical shifts

Due to the present situation with the COVID-19 virus, seminars will be shared between Oslo and Tromsø by using the Zoom virtual meeting system.

Published Oct. 14, 2021 2:52 PM - Last modified Oct. 14, 2021 2:53 PM