Structures, relative stabilities, and spectra of isomers of HClO2

Joseph S. Francisco, Stanley P. Sander, Timothy J. Lee, Alistair P. Rendell

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54 Citations (Scopus)

Abstract

Ab initio molecular orbital calculations have been carried out to determine the relative stabilities, and the spectroscopy of isomers of HClO2. Two straight-chain isomers, HOOCl and HOClO, and one branched species, HClO2, have been identified as energy minima on the HClO2 potential energy surface. The highest level of calculation performed (CCSD(T)/ANO4) suggests that HOOCl is the lowest energy form. The branched structure is 51.0 kcal mol-1 higher in energy. The HOClO is 8.3 kcal mol-1 higher in energy compared to the lowest energy structure. Intense infrared absorptions for HOOCl are calculated at 1399 and 392 cm-1, at 1186 and 249 cm-1 for HOClO, and 2168 and 1009 cm-1 for HClO2. The heat of formation of HOOCl calculated using perturbation theory is similar to that determined using the CCSD(T) level of theory.

Original languageEnglish
Pages (from-to)5644-5649
Number of pages6
JournalJournal of Physical Chemistry
Volume98
Issue number22
DOIs
Publication statusPublished - 1 Jun 1994
Externally publishedYes

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