Abstract:
Mercury is transported globally through the atmosphere as atomic mercury, but mostly it is transferred from the atmosphere to ecosystems in the form of Hg(II) compounds. As a result, scientists are increasingly focused on oxidation-reduction chemistry of mercury in the atmosphere. At present, little is known about the interaction of mercury compounds with environmental surfaces, which commonly possess adsorbed water.
As a first step towards understanding these interactions, we have theoretically studied the reaction of BrHgO• + CO = BrHg• + CO2, which constitutes a potentially important mercury reduction reaction in the atmosphere. In a second step, the thermodynamic properties of the hydration reactions of several oxygenated mercury-containing species have been calculated using DFT geometries with energies with coupled-cluster calculations DK-CCSD(T) and the ANO‐RCC‐Large basis sets.