Computational studies of the potential energy surface for O(¹D) + H₂S: Characterization of pathways involving H₂SO, HOSH, and H₂OS

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Article on computational studies of the potential energy surface for O(¹D) + H₂S and the characterization of pathways involving H₂SO, HOSH, and H₂OS.

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7 p.

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Goumri, Abdellatif; Rocha, John-David Ray; Laakso, Dianna; Smith, C. E. & Marshall, Paul December 1, 1994.

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Article on computational studies of the potential energy surface for O(¹D) + H₂S and the characterization of pathways involving H₂SO, HOSH, and H₂OS.

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7 p.

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Abstract: Structures and vibrational frequencies for minima and transition states on the O(¹D) + H₂S potential energy surface have been characterized at the unrestricted second-order Møller-Plesset (UMP2) = full/6-31G(d) level. The results for the thioperoxide HOSH agree with experimental IR spectra. Gaussian-2 theory was employed to calculate ∆H (f,298) for HOSH of -119.3 kJ mol⁻¹, -47.1 kJ mol⁻¹ for the sulfoxide H₂SO, and 47.0 kJ mol⁻¹ for the thiooxonium ylide H₂OS. We also derived ∆H (f,0) for HOS and HSO of -2.7 and -17.0 kJ mol⁻¹, respectively. Comparisons with ∆H(f) for known asymptotes on the potential energy surface gave good agreement, except in the case of HSO. Rice-Ramsperger-Kassel-Marcus (RRKM) analysis suggests that in most environments, except at low pressures and temperatures, H₂OS will be short lived, and rate constants for isomerization of the three bound adducts under thermally equilibrated conditions are derived. The potential energy surface is discussed in the context of single-collision experiments, and pathways leading to SH + OH, ¹SO + H₂, HSO + H, HOS + H, and ¹S + H₂O have been analyzed.

Copyright © 1994 American Institute of Physics. The following article appeared in the Journal of Chemical Physics, 101: 11, http://dx.doi.org/10.1063/1.467971.

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  • Journal of Chemical Physics, 1994, College Park: American Institute of Physics, pp. 9405-9411

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  • Publication Title: Journal of Chemical Physics
  • Volume: 101
  • Issue: 11
  • Page Start: 9405
  • Page End: 9411
  • Pages: 7
  • Peer Reviewed: Yes

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  • December 1, 1994

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  • July 19, 1994

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  • August 16, 1994

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  • May 18, 2015, 10:18 a.m.

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Goumri, Abdellatif; Rocha, John-David Ray; Laakso, Dianna; Smith, C. E. & Marshall, Paul. Computational studies of the potential energy surface for O(¹D) + H₂S: Characterization of pathways involving H₂SO, HOSH, and H₂OS, article, December 1, 1994; [College Park, Maryland]. (https://digital.library.unt.edu/ark:/67531/metadc505005/: accessed May 26, 2019), University of North Texas Libraries, Digital Library, https://digital.library.unt.edu; crediting UNT College of Arts and Sciences.