Structures, relative stabilities, and vibrational spectra of isomers of Cl sub 2 O sub 2 : The role of the chlorine oxide dimer in Antarctic ozone depleting mechanisms
- Univ. of California, Irvine (USA)
Quantitative ab initio molecular orbital calculations have been applied to he description of the structures, relative stabilities, and vibrational spectra of isomers of Cl{sub 2}O{sub 2}. The highest level of calculations performed (MP2/6-31+G (3d)//MP2/6-31G*) suggests that C{sub 2} symmetry ClOOCl (chlorine peroxide) is the lowest energy form but that the hypervalent, C{sub s} symmetry species ClClO{sub 2} (chloryl chloride) is only about 1 kcal/mol higher in energy. A third form, C{sub 1} symmetry ClOClO (chlorine chlorite), lies higher in energy by 7 kcal/mol. The theoretical results are compared with experimentally determined thermochemical and vibrational data, and the role of the chlorine oxide dimer in Antarctic ozone depleting mechanisms is discussed.
- OSTI ID:
- 6163031
- Journal Information:
- Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 94:15; ISSN 0022-3654; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
540120* -- Environment
Atmospheric-- Chemicals Monitoring & Transport-- (1990-)
ANTARCTIC REGIONS
ATMOSPHERIC CHEMISTRY
CALCULATION METHODS
CHALCOGENIDES
CHEMISTRY
CHLORINE COMPOUNDS
CHLORINE OXIDES
ENERGY LEVELS
EXCITED STATES
HALOGEN COMPOUNDS
LAYERS
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
OXIDES
OXYGEN COMPOUNDS
OZONE LAYER
POLAR REGIONS
STABILITY
VIBRATIONAL STATES