Bromine and mixed bromine chlorine oxides: Wave function (CCSD(T) and MP2) versus density function theory (B3LYP) calculations
- Univ. Complutense de Madrid (Spain)
- Univ. Politecnica de Madrid (Spain)
In this paper the authors study the structure and relative stability of molecules of the types XOOY, XOYO, and XYO{sub 2} (where X and Y stand for Cl and Br atoms), which show atmospheric interest, and continue previous research on chlorine peroxide and triatomic species involving Cl, Br, and O. Bromine peroxide, mixed bromine and chlorine peroxides, and their isomers have been studied ab initio using both wave function and density functional theory methods. The performance of the methodologies in studying these species is analyzed. Optimized geometrics, harmonic frequencies, relative energies, and isodesmic heats of formation at 0 and 298.15 K, have been calculated and used to discuss the form and relative stability of these species. The spontaneity of various possible decomposition channels for these species is also studied. Comparisons with previous ab initio calculations is presented and discrepancies are analyzed.
- OSTI ID:
- 332708
- 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: 6 Vol. 103; ISSN 1089-5639; ISSN JPCAFH
- Country of Publication:
- United States
- Language:
- English
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