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Density functional study of chlorine–oxygen compounds related to the ClO self-reaction

✍ Scribed by Torbjörn Fängström; David Edvardsson; Marie Ericsson; Sten Lunell; Christer Enkvist

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
223 KB
Volume
66
Category
Article
ISSN
0020-7608

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✦ Synopsis

Geometrical parameters, vibrational frequencies, relative stabilities, and dissociation energies of the three stable Cl O isomers and the OClO and ClOO radicals 2 2

Ž

. were investigated by density functional theory DFT . The present analysis shows that DFT using hybrid functionals is capable of describing these systems to at least the same degree of accuracy as ab initio methods. The average absolute bond-length deviation of ClClO , ClOOCl, and ClO from experimental results is 0.024r0.027 A, with a maximum 2 2 deviation for the dichlorine peroxide O O bond equal to 0.072r0.063 A, for the B3PW91 and B3LYP functionals, respectively. The average absolute bond-angle deviation for the hybrid functionals is 0.8Њ. Harmonic vibrational frequencies calculated with DFT give for all Cl O compounds good agreement with experiments. The dissociation energies of ClOOCl, OClO, and ClOO were found to be in good agreement with experiments, the average error being less than 1.2 kcalrmol. The two isomers chloryl Ž . Ž . chloride ClClO and dichlorine peroxide ClOOCl were found to be approximately 9 2 Ž . kcalrmol more stable than the chlorine chlorite ClOClO isomer. The ClOO isomer is predicted to be 3.0 kcalrmol more stable than OClO, in accordance with the experimental value of 4 kcalrmol.

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