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Ab initio CI study of the stability and electronic spectrum of the HOCl molecule

✍ Scribed by Gerhard Hirsch; Pablo J. Bruna; Sigrid D. Peyerimhoff; Robert J. Buenker

Publisher: Elsevier Science
Year: 1977
Tongue: English
Weight: 732 KB
Volume: 52
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(77)80483-1

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✦ Synopsis

J,%e ~~arac~cris~es of the UoCI m&c& and its various dissociation praducts are investigated with the help of the ab initio MRD CX method; the HOC1 dipole moment as well as the structural data for the isomeric HCIO species are also eal-c&ted. The results obtained for the vertical spectrum of HOC1 suggest that a feature observed experimentally at 3.87 eV daes not correspand to a bona fide HOC1 transition; the calculations indicate further thal all low-lying excited states of this molecule are unstable relative to dissociation into OH(*n) + Cl<*P). The enthalpy of reaction for the process 0(3P) + HCI (IX*) -+ 0H(2Ki) + Clt2P) is obtained to be *3.6 k&/mole (experimental +I.0 kcal/moIe) and the heat of formation of HOCL is estimated to be -19.2 & 3.9 kcaifmofe.

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