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Theoretical study on the atmospheric formation of sulfur trioxide as the primary agent for acid rain

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Abstract

The reaction mechanism of SO2 with O3 on the singlet potential energy surface has been investigated theoretically at the G3MP2B3//B3LYP/6-311+G(3df) level of theory. The reactants are initially associated with adducts IN1(O2S–OOO) and IN2(OS-cyclic O4) in a barrier-less process. Subsequently, these adducts undergo isomerization and dissociation processes to produce cis-OSOO + 3O2, SO3(C s ) + 3O2 and SO3(D 3h ) + 3O2 products. The SO3(D 3h ) + 3O2 is major product and the cis-OSOO + 3O2 and SO3(C s ) + 3O2 are minor products. No stable pathway has been found for the formation of trans-OSOO and cyclic-SOOO isomers in the reaction of SO2 + O3. For major product, the rate constant of SO2 + O3 reaction is 2.30 × 10−23 cm3 molecule−1 s−1, at room temperature and atmospheric pressure.

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Authors and Affiliations

  1. Department of Chemistry, Zanjan University, Zanjan, Iran

    Morteza Vahedpour, Moein Goodarzi & Nasim Hajari

  2. Department of Chemistry, Institute for Advanced Studies in Basic Sciences (IASBS), 45137-66731, Zanjan, Iran

    Fariba Nazari

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  1. Morteza Vahedpour
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  2. Moein Goodarzi
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  3. Nasim Hajari
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  4. Fariba Nazari
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Correspondence to Morteza Vahedpour.

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Vahedpour, M., Goodarzi, M., Hajari, N. et al. Theoretical study on the atmospheric formation of sulfur trioxide as the primary agent for acid rain. Struct Chem 22, 817–822 (2011). https://doi.org/10.1007/s11224-011-9758-3

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  • DOI: https://doi.org/10.1007/s11224-011-9758-3

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