Structures, vibrational spectra and relative energetics of CH{sub 3}BrO{sub 3} isomers
The geometries, vibrational spectra, and relative energetics of CH{sub 3}BrO{sub 3} isomers have been examined using the B3LYP method in conjunction with various basis sets. The CH{sub 3}OBrO{sub 2} isomer is found to be the lowest energy structure among the isomers, with an estimated heat of formation of 10.6 kcal mol{sup {minus}1}, at 0 K, as determined from G2 theory. The next lowest energy isomer is CH{sub 3}OOOBr, which lies 5.6 kcal mol{sup {minus}1} above CH{sub 3}OBrO{sub 2}. The isomers with higher energies are CH{sub 3}OOBrO and CH{sub 3}BrO{sub 3}. The authors have examined the implication of the formation of the CH{sub 3}BrO{sub 3} isomers from the atmospheric cross-reactions of the CH{sub 3}O{sub 2} and BrO radical species.
- Research Organization:
- Purdue Univ., West Lafayette, IN (US)
- OSTI ID:
- 20034411
- Journal Information:
- Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Journal Name: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory Journal Issue: 14 Vol. 104; ISSN 1089-5639; ISSN JPCAFH
- Country of Publication:
- United States
- Language:
- English
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