Computational Studies of the Thermochemistry of the Atmospheric Iodine Reservoirs HOI and IONO₂

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Book chapter discussing computational studies of the thermochemistry of the atmospheric iodine reservoirs HOI and IONO₂.

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17 p.

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Marshall, Paul April 26, 2008.

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Book chapter discussing computational studies of the thermochemistry of the atmospheric iodine reservoirs HOI and IONO₂.

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17 p.

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Abstract: CCSD(T) theory with aug-cc-pVTZ-PP and aug-cc-pVQZ-PP basis sets has been applied to hypoiodous acid and iodine nitrate, two potential reservoirs for atmospheric iodine. The results are employed in bond-conserving reactions and extrapolated to the complete basis set limit, to yield ΔfH298(HOI)=−59.2±3.3kJmol−1 and ΔfH298(IONO2)=37.4±3.9kJmol−1. For iodine nitrate the bond dissociation enthalpies DH0(IO−NO2)=113.6±3.1kJmol−1 and DH0(I−NO3)=141.6±3.9kJmol−1 are derived. DH0(2IO−NO)DH0(IO−NO2) is used in Troe's unimolecular formalism to yield the 298 K low-pressure limiting rate constant for IO + NO2 addition as (5.3–13.3)×10−31cm6molecule−1s−1 for N2 bath gas, depending on the approach taken to define the rotational term FrotFrot. This range is in good accord with measured values. At 1 atm N2 and 298 K, the lifetime for IONO2 with respect to thermal dissociation is predicted to be of the order of 6 h, with an uncertainty of a factor of 3.5.

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  • Advances in Quantum Chemistry, 2008, New York: Elsevier Science Ltd., pp. 159-175

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  • April 26, 2008

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Marshall, Paul. Computational Studies of the Thermochemistry of the Atmospheric Iodine Reservoirs HOI and IONO₂, chapter, April 26, 2008; [New York, New York]. (https://digital.library.unt.edu/ark:/67531/metadc501413/: accessed September 28, 2023), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT College of Arts and Sciences.

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