Theoretical prediction of closed-shell paramagnetism for scandium and yttrium hydride.

Following chemical intuition, one would expect that all closed-shell molecules are diamagnetic. However, it is known that this is not the case for some second-row hydrides with low-lying unoccupied orbitals due to an unquenching of the total angular momentum in the presence of an external magnetic field. In this article, the transition-metal hydrides ScH and YH are investigated, assuming a similar unquenching effect involving low-lying unoccupied and orbitals formed from the metal orbitals rather than the orbitals.