Ab initio characterization of ClOOH: Implications for atmospheric chemistry

Timothy J. Lee, Alistair P. Rendell

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38 Citations (Scopus)

Abstract

The equilibrium structure, dipole moment, harmonic vibrational frequencies, and infrared intensities of ClOOH are determined using the CCSD(T) (singles and doubles coupled-cluster theory plus a perturbational estimate of the effects of connected triple excitations) electronic structure method in conjunction with a TZ2P (triple ζ plus double polarization) basis set. The heat of formation of ClOOH is determined (using two different isodesmic reactions) to be +1.5 ± 1 kcal/mol at 0 K or +0.2 ± 1 kcal/mol at 298.15 K. Using the computed heat of formation, we examined the stability of ClOOH with respect to the ClO + OH, ClOO + H, and HOO + Cl dissociation limits. Since ClOOH is found to be quite stable, it is argued that the chemistry of ClOOH should be included in any accurate modeling of the stratosphere.

Original languageEnglish
Pages (from-to)6999-7002
Number of pages4
JournalJournal of Physical Chemistry
Volume97
Issue number27
DOIs
Publication statusPublished - Jul 1993
Externally publishedYes

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