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Ab initio chemical kinetics for reactions of ClO with Cl2O2 isomers
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Image of FIG. 1.
FIG. 1.

The optimized geometries of the intermediates, transition states computed at the PW91PW91/6–311+G(3df, 2p) level for the ClO–Cl2O2 systems. The bond lengths are given in Angstrom (Å), angles in degree (°).

Image of FIG. 2.
FIG. 2.

Schematic energy diagrams (in kcal/mol) of the ClO–Cl2O2 systems computed at the CCSD(T)/6–311+G(3df,2p)//PW91PW91/6–311+G(3df, 2p) level. (a) ClO + ClOClO; (b) ClO + ClOOCl; (c) ClO + ClCO2. TS4 was calculated at the CBS-QB3 level.

Image of FIG. 3.
FIG. 3.

The relative decomposition energy varies with the O–O for the process of ClOOClOCl (LM3) → ClO + ClOClO, calculated at the PW91PW91/6- 311+G(3df,2p) level. Triangle symbol is the calculated value, the solid line is the fitted result with Varshni potential.

Image of FIG. 4.
FIG. 4.

Predicted temperature dependent rate constants of different channels for the reactions of ClO + Cl2O2 systems: k 1, ClO + ClOClO → ClOCl + OClO; k 2, ClO + ClClO2 → ClOCl + OClO; k 3, ClO + ClOClO → ClOCl +ClOO; k 4, ClO + ClOOCl → ClOCl +ClOO.


Generic image for table
Table I.

Comparison of the predicted heats of formation (at 0 K, in kcal/mol) in this work for ClOOCl, ClOClO, and ClClO2 with the available literature data. Calculated values obtained at the CCSD(T)/6–311+G(3df, 2p)//PW91PW91/6–311+G(3df, 2p) level.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio chemical kinetics for reactions of ClO with Cl2O2 isomers