Predicted thermochemistry and unimolecular kinetics of nitrous sulfide

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Article on predicted thermochemistry and unimolecular kinetics of nitrous sulfide.

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Marshall, Paul; Gao, Yide & Glarborg, Peter September 1, 2011.

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Article on predicted thermochemistry and unimolecular kinetics of nitrous sulfide.

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Abstract: The geometry of N₂S was obtained at the CCSD(T)/aug-cc-pV(T + d)Z level of theory and energies with coupled-cluster single double triple (CCSD(T)) and basis sets up to aug-cc pV(6 + d)Z. After correction for anharmonic zero-point energy, core-valence correlation, correlation up to CCSDT(Q) and relativistic effects. D₀ for the N-S bond is estimated as 71.9 kJ mol⁻¹, and the corresponding thermochemistry for N₂S is ∆(f)H⁰(₀) = 205.4 kJ mol⁻¹ and ∆(f)H⁰₂₉₈ = 202.6 kJ mol⁻¹ with an uncertainty of ± 2.5 kJ mol⁻¹. Using CCSD(T)/aug-cc-pV(T + d) theory the minimum energy crossing point between singlet and triplet potential energy curves is found at r(N-N) ≈ 1.105 Å and r(N-S) ≈ 2.232 Å, with an energy 72 kJ mol⁻¹ above N₂ + S(³P). Application of Troe's unimolecular formalism yields the low-pressure-limiting rate constant for dissociation of N₂S k₀ = 7.6 x 10⁻¹⁰ exp(-126 kJ mol⁻¹/RT) cm³ molecule⁻¹ s⁻¹ over 700-2000 K. The estimated uncertainty is a factor of 4 arising from unknown parameters for energy transfer between N₂S and Ar or N₂ bath gas. The thermochemistry and kinetics were included in a mechanism for CO/H₂/H₂S oxidation and the conclusion is that little NO is produced via subsequent chemistry of NNS.

Copyright © 2011 American Institute of Physics. The following article appeared in the Journal of Chemical Physics, 315:9, http://dx.doi.org/10.1063/1.3628521.

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  • Journal of Chemical Physics, 135(9), American Institute of Physics, September 1, 2011, pp. 1-6

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  • Publication Title: Journal of Chemical Physics
  • Volume: 135
  • Issue: 9
  • Peer Reviewed: Yes

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  • September 1, 2011

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Marshall, Paul; Gao, Yide & Glarborg, Peter. Predicted thermochemistry and unimolecular kinetics of nitrous sulfide, article, September 1, 2011; [College Park, Maryland]. (https://digital.library.unt.edu/ark:/67531/metadc699833/: accessed April 24, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT College of Arts and Sciences.

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