Path sampling for atmospheric reactions: Formic acid catalysed conversion of SO3 + H2O to H2SO4

Christopher Daub; Enrico Riccardi; Vesa Hänninen; Lauri Halonen

doi:10.7717/peerj-pchem.7

Path sampling for atmospheric reactions: Formic acid catalysed conversion of SO₃+ H₂O to H₂SO₄

Christopher Daub, Enrico Riccardi, Vesa Hänninen, Lauri Halonen

Department of Chemistry

Research output: Contribution to journal › Article › Scientific › peer-review

Abstract

Atmospheric reactions, hitherto studied computationally mainly with static computations in conjunction with transition state theories, can be further described via path sampling calculations. Here we report on an exploratory study of the formic acid catalysed hydrolysis of SO₃ to produce H₂SO₄. We demonstrate that precise measurements of rate coefficients can be obtained in principle for such reactions with an acceptable expenditure of computational resources, and that new insights into the reaction can be obtained by the analysis of the path space explored via path sampling techniques.

Original language	English
Journal	PeerJ
ISSN	2167-8359
DOIs	https://doi.org/10.7717/peerj-pchem.7
Publication status	Published - 13 Feb 2020
MoE publication type	A1 Journal article-refereed

Fields of Science

116 Chemical sciences

Access to Document

10.7717/peerj-pchem.7

peerj-pchem-7Final published version, 3.54 MBLicence: CC BY

Cite this

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