Abstract
The characteristics of the HOCl molecule and its various dissociation products are investigated with the help of the ab initio MRD CI method; the HOCl dipole moment as well as the structural data for the isomeric HClO species are also calculated. The results obtained for the vertical spectrum of HOCl suggest that a feature observed experimentally at 3.87 eV does not correspond to a bona fide HOCl transition; the calculations indicate further thal all low-lying excited states of this molecule are unstable relative to dissociation into OH( 2Π) + Cl( 2P). The enthalpy of reaction for the process O( 3P) + HCl ( 1Σ +) → OH( 2Π) + Cl( 2P) is obtained to be +3.6 kcal/mole (experimental + 1.0 kcal/mole) and the heat of formation of HOCL is estimated to be −19.2 ± 3.9 kcal/mole.
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