Level of theory is required to accurately predict hyperfine coupling constants..

What is it about?

Atoms and molecules which contain unpaired electrons possess magnetic moments due to the electron's intrinsic spin. In addition, for cases where the total spin S is not equal to zero, the electron's orbital angular momentum can be a factor. Experimental techniques which measure the interaction of the intrinsic spin with an external magnetic field fall into the category of electron spin resonance (ESR) spectroscopy. This paper explores the ability of theory to accurately predict the ESR hyperfine coupling constants in isolated atoms composed of elements B through F.

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Photo by JJ Ying on Unsplash

Photo by JJ Ying on Unsplash

Why is it important?

In many cases it is difficult to experimentally and theoretically measure the hyperfine coupling constants of a molecule. This paper provides a gauge of the level of theory required to accurately predict these properties.