Thermochemical stabilities and vibrational spectra of isomers of the chlorine oxide dimer

Details Thermochemical stabilities and vibrational spectra of isomers of the chlorine oxide dimer Thermochemical stabilities and vibrational spectra of isomers of the chlorine oxide dimer

Aug 1988

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1988georl..15..883m&link_type=abstract

Geophysical Research Letters (ISSN 0094-8276), vol. 15, Aug. 1988, p. 883-886. NSF-NASA-supported research.

Physics

24

Atmospheric Chemistry, Chlorine Oxides, Isomers, Ozone Depletion, Thermochemical Properties, Vibrational Spectra, Antarctic Regions, Dimers, Infrared Spectra, Molecular Chains, Molecular Orbitals, Stratosphere

Scientific paper

Molecular orbital calculations were performed to determine the relative thermochemical stabilities and IR vibrational spectra of isomers of the ClO dimer. Two straight-chain isomers (ClOOCl and ClOClO) and one branched species (ClClO2) were identified as energy minima on the Cl2O2 potential surface. It is shown that ClOOCl and ClClO2 are comparable in terms of stability, while ClOClO is about 11 kcal/mol higher in energy. The IR spectra obtained by Molina and Molina (1987) as a result of the reaction of chlorine atoms with ClO precursors are consistent with the production of the two most stable forms of Cl2O2.

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