Structures, relative stabilities, and spectra of isomers of HClO2

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

doi:10.1021/j100073a012

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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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 language	English
Pages (from-to)	5644-5649
Number of pages	6
Journal	Journal of Physical Chemistry
Volume	98
Issue number	22
DOIs	https://doi.org/10.1021/j100073a012
Publication status	Published - 1 Jun 1994
Externally published	Yes

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title = "Structures, relative stabilities, and spectra of isomers of HClO2",

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.",

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T1 - Structures, relative stabilities, and spectra of isomers of HClO2

AU - Francisco, Joseph S.

AU - Sander, Stanley P.

AU - Lee, Timothy J.

AU - Rendell, Alistair P.

PY - 1994/6/1

Y1 - 1994/6/1

N2 - 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.

AB - 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.

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Structures, relative stabilities, and spectra of isomers of HClO₂

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