Revealing the exotic structure of molecules in strong magnetic fields

Abstract

A novel implementation for the calculation of molecular gradients under strong magnetic fields is employed at the current-density functional theory level to optimize the geometries of molecular structures, which change significantly under these conditions. An analog of the ab initio random structure search is utilized to determine the ground-state equilibrium geometries for Hen and CHn systems at high magnetic field strengths, revealing the most stable structures to be those in high-spin states with a planar geometry aligned perpendicular to the field. The electron and current densities for these systems have also been investigated to develop an explanation of chemical bonding in the strong field regime, providing an insight into the exotic chemistry present in these extreme environments.