Abstract
The mechanism for the formation of the oxidant peroxymonocarbonate from hydrogen peroxide and bicarbonate/carbon dioxide in aqueous solution is studied by electron structure- and statistical mechanics techniques. It is found that the reaction proceeds through a single transition state. The activation energy is 83.3 kJ/mol at the highest level of theory [CCSD(T)/aug-cc-pvdz//B3LYP/aug-cc-pvdz]. However, it is reduced by 17% when the counter ion ( viz. NH 4 + ) is incorporated in the calculations.
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