Author/Authors :
Elisio and Maetzke، نويسنده , , Alice and Knak Jensen، نويسنده , , Svend J. and Csizmadia، نويسنده , , Imre G.، نويسنده ,
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.
