Ab initio studies of O2−(H2O)n and O3−(H2O)n anionic molecular clusters, n≤12

Autor: H. Svensmark, J. O. P. Pedersen, K. V. Mikkelsen, M. B. Enghoff, T. Kurtén, N. Bork

Publikováno v: Atmospheric Chemistry and Physics, Vol 11, Iss 14, Pp 7133-7142 (2011)

An ab initio study of gaseous clusters of O2− and O3− with water is presented. Based on thorough scans of configurational space, we determine the thermodynamics of cluster growth. The results are in good agreement with benchmark computational met

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doajarticles::d8a5c5040d92c8b6be422d0962fd78cb
http://www.atmos-chem-phys.net/11/7133/2011/acp-11-7133-2011.pdf

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Methane sulfonic acid enhanced formation of molecular clusters of sulfuric acid and dimethyl amine

Autor: N. Bork, J. Elm, T. Olenius, H. Vehkamäki

Over oceans and in coastal regions methane sulfonic acid (MSA) is present in substantial concentrations in aerosols and in the gas phase. We present an investigation of the effect of MSA on sulfuric acid and dimethyl amine (DMA) based cluster formati

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b1e9c930c9eb1d4bc4e089df5eb8c2c5
https://doi.org/10.5194/acpd-14-18679-2014

Exploring the atmospheric chemistry of O2SO3- and assessing the maximum turnover number of ion catalysed H2SO4 formation

Autor: N. Bork, T. Kurtén, H. Vehkamäki

It has recently been demonstrated that the O2SO3− ion forms in the atmosphere as a natural consequence of ionizing radiation. Here, we present a density functional theory-based study of the reactions of O2SO3− with O3. The most important reaction

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::bdd46c84cadfbc55724820b8edef3a8f
https://doi.org/10.5194/acpd-12-30177-2012

Structures and reaction rates of the gaseous oxidation of SO2 by an O−3 (H2O)0−5 cluster – a density functional theory investigation

Autor: J. O. P. Pedersen, K. V. Mikkelsen, H. Svensmark, M. B. Enghoff, T. Kurtén, N. Bork

Publikováno v: Bork, N C, Kurtén, T, Enghoff, M A B, Pedersen, J O P, Mikkelsen, K V & Svensmark, H 2012, ' Structures and reaction rates of the gaseous oxidation of SO 2 by an O −3 (H 2 O) 0−5 cluster – a density functional theory investigation ', Atmospheric Chemistry and Physics, vol. 12, no. 8, pp. 3639-3652 . https://doi.org/10.5194/acp-12-3639-2012
Atmospheric Chemistry and Physics, Vol 12, Iss 8, Pp 3639-3652 (2012)

Based on density functional theory calculations we present a study of the gaseous oxidation of SO2 to SO3 by an anionic O3−(H2O)n cluster, n = 0–5. The configurations of the most relevant reactants, transition states, and products are discussed a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::0c4007302f05a74b720cbfb4a826c214
https://orbit.dtu.dk/en/publications/cfc23606-6bbd-427d-9782-dc1f6be7f460