Computational study of the gas-phase reactions of sulfuric acid with OH(2ΠJ), O(3PJ), Cl(2PJ) and O(1D2) radicals

Details

• Journal Title:
  Chemical Physics Letters
• Personal Author:
  Marshall, Paul ; Burkholder, James B.
• NOAA Program & Office:
  OAR (Oceanic and Atmospheric Research) ; CIRES (Cooperative Institute for Research in Environmental Sciences) ; CSL (Chemical Sciences Laboratory)
• Description:
  Rate coefficients for reactions of H2SO4 with OH, O(3P) and Cl radicals over 160–298 K were estimated computationally. We propose kOH = 8.5 × 10-14 exp(-50 K/T), kO = 1.1 × 10-12 exp(-5012 K/T) and kCl = 3.1 × 10-9 exp(-3314 K/T) cm3 molecule-1 s−1. One product of the H-atom abstraction reactions, and likely from reaction of H2SO4 with O(1D) too, is the HOSO3 radical which may also be formed via OH + SO3 addition, with k0(N2) = 7.3 × 10-30 (T/298 K)-2.64 cm6 molecule-2 s−1 and k∞ = 4.7 × 10-10 (T/298 K)0.167 cm3 molecule-1 s−1.
• Source:
  Chemical Physics Letters, 787, 139203
• DOI:
  https://doi.org/10.1016/j.cplett.2021.139203
• ISSN:
  0009-2614
• Format:
  pdf
• Publisher:
  Elsevier BV
• Document Type:
  Journal Article-Accepted Manuscript
• License:
  https://creativecommons.org/licenses/by-nc-nd/4.0/
• Rights Information:
  CC BY-NC-ND
• Rights Statement:
  The NOAA IR provides access to this content under the authority of the government's retained license to distribute publications and data resulting from federal funding. While users may legally access this content, the copyright owners retain rights that govern the reproduction, redistribution, and re-use of this work. The user is solely responsible for complying with applicable copyright law.
• Compliance:
  Library
• Main Document Checksum:
  urn:sha-512:931b6ded1ba3e43a966e65ea2410b33d1beb9e511ef1cfa2b705d9b5114e35d4dcd0fe951677f9fd69d2201f23fe16267b994419fa218b9a185aa2651db84c6d
• Download URL:
  https://repository.library.noaa.gov/view/noaa/68246/noaa_68246_DS1.pdf
• File Type:
  [PDF - 352.44 KB ]