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- W2042698077 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." @default.
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- W2042698077 date "1977-12-01" @default.
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- W2042698077 title "Ab initio CI study of the stability and electronic spectrum of the HOCl molecule" @default.
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- W2042698077 doi "https://doi.org/10.1016/0009-2614(77)80483-1" @default.
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