A high-efficiency decomposition method for mono and dimethylmercury induced by low-energy electron attachment (<≈7 eV): A computational insight into the decomposition mechanism of extremely toxic mercury compounds.

Dimethylmercury (DMM) and monomethylmercury (MMM) are extremely toxic and dangerous environmental contaminants. Unfortunately, there is no effective way to remove these substances from the environment. This study looks into the efficient decomposition of DMM and MMM by low-energy electrons. The calculated quantum scattering properties reveal the presence of metastable electronic states in both molecules. An examination of the spatial features of the electronic resonances, as well as the computation and characterization of the vibrational normal modes, suggests possible bond break pathways of the metastable electronic states. Most electronic resonances result in the release of Hg(0), which is easily transported to the gas phase due to its low solubility in water and high volatility.