Interactions of Cl−and OH Radical in Aqueous Solution.

There is a considerable controversy surrounding the nature of the Cl−/OH complex in aqueous solution, which appears as a byproduct of the irradiation of salt solutions in nuclear reactor operation, radioactive waste storage, medicine, and environmental problems. In this work, we report results of combined quantum mechanical molecular mechanics calculations of ground-state free-energy surfaces and absorption spectrum through the CCSDT level of theory that are consistent with the experimental data and suggest that hemibonded HOCl−species may indeed exist in bulk aqueous solution. [ABSTRACT FROM AUTHOR]