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Accurate ab initio multireference configuration interaction ͑CI͒ calculations with large correlation-consistent basis sets are performed for HOCl. After extrapolation to the complete basis set limit, the ab initio data are precisely fit to give a semiglobal three-dimensional potential energy surface to describe HOCl→ClϩOH from high overtone excitation of the OH-stretch. The average absolute deviation between the ab initio and fitted energies is 4.2 cm Ϫ1 for energies up to 60 kcal/mol relativedoi:10.1063/1.476865 fatcat:hxqjzokxnrdnnnyn2ypvv7veky