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Author(s):   Xu, Z.F.; Lin, M.C.
Title:   Ab initio studies of ClOx reactions. IX. Combination and disproportionation reactions of ClO and s-ClO3 radicals
Journal:   J. Chem. Phys.
Volume:   119
Page(s):   8897 - 8904
Year:   2003
Reference type:   Journal article
Squib:   2003XU/LIN8897-8904

Reaction:   ClO3 + ClO → ClOClO3
Reaction order:   2
Temperature:   200 - 3000 K
Rate expression:   2.44x10-10 [cm3/molecule s] (T/298 K)0.09 e-682 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   The authors investigated the mechanism of the reaction ClO + ClO3 = PRODUCTS on both singlet and triplet state potential surfaces with the modified Gaussian-2 method based on B3LYP/6-3111G(3d f ) optimized stationary-point geometries.

Their results indicate that the association reaction producing ClOClO3 and two lower barrier O-atom abstraction reactions take place primarily on the singlet state potential surface.

Rate constants were calculated using RRKM and variational transition state theories. Heats of formation, moments, vibrational frequencies and structures of the various species are given.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 1.56E-10
300 1.86E-10
400 2.05E-10
500 2.18E-10
600 2.28E-10
700 2.35E-10
800 2.42E-10
900 2.47E-10
1000 2.52E-10
1100 2.56E-10
1200 2.60E-10
1300 2.63E-10
1400 2.66E-10
1500 2.69E-10
1600 2.72E-10
1700 2.74E-10
1800 2.76E-10
1900 2.78E-10
2000 2.80E-10
2100 2.82E-10
2200 2.84E-10
2300 2.86E-10
2400 2.87E-10
2500 2.89E-10
2600 2.90E-10
2700 2.92E-10
2800 2.93E-10
2900 2.94E-10
3000 2.95E-10