An ab initio study of the reaction of atomic hydrogen with sulfur dioxide

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Article on an ab initio study of the reaction of atomic hydrogen with sulfur dioxide.

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Binns, Derk Douglas & Marshall, Paul October 1, 1991.

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Article on an ab initio study of the reaction of atomic hydrogen with sulfur dioxide.

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Abstract: The potential energy surface for H(1 2 S)+SO2 has been investigated computationally in order to study the catalytic removal of atomic hydrogen in flames by sulfur dioxide. HF/3–21G(*) and MP2/3–21G(*) levels of theory were employed to locate stationary points, which were then characterized by calculation of the vibrational frequencies. Some geometries were also optimized with the 6–31G* basis set. Two adducts HOSO and HSO2, with H bonded to O or S, respectively, were studied. Energies were estimated at the optimized geometries using spin‐projected MP4/6–31G* calculations, which show that planar c i s HOSO is more stable than C s HSO2. An H–OSO bond energy of 109 kJ mol−1 is predicted. By contrast HSO2 is predicted to be 25 kJ mol−1 endothermic with respect to H+SO2, and is insufficiently stable to be significant in combustion chemistry. Transition states were located and the information used to derive the kinetics of H+SO2+Ar⇄HOSO+Ar from 298 to 2000 K. An unusually large energy barrier to recombination, of about 95 kJ mol−1 relative to H+SO2, is proposed. The results are compared with available kinetic measurements. Other potential decomposition channels for HOSO, to SO+OH and isomerization to HSO2, were also analyzed.

Copyright © 1991 American Institute of Physics. The following article appeared in the Journal of Chemical Physics, 95:7, http://dx.doi.org/10.1063/1.461710.

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  • Journal of Chemical Physics, 95(7), American Institute of Physics, October 1, 1991, pp. 1-7

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  • Publication Title: Journal of Chemical Physics
  • Volume: 95
  • Issue: 7
  • Page Start: 4940
  • Page End: 4947
  • Pages: 8
  • Peer Reviewed: Yes

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  • October 1, 1991

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Binns, Derk Douglas & Marshall, Paul. An ab initio study of the reaction of atomic hydrogen with sulfur dioxide, article, October 1, 1991; [College Park, Maryland]. (https://digital.library.unt.edu/ark:/67531/metadc699787/: accessed May 25, 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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