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| Titel |
Proton affinities of candidates for positively charged ambient ions in boreal forests |
| VerfasserIn |
K. Ruusuvuori, T. Kurtén, I. K. Ortega, J. Faust, H. Vehkamäki |
| Medientyp |
Artikel
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| Sprache |
Englisch
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| ISSN |
1680-7316
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| Digitales Dokument |
URL |
| Erschienen |
In: Atmospheric Chemistry and Physics ; 13, no. 20 ; Nr. 13, no. 20 (2013-10-28), S.10397-10404 |
| Datensatznummer |
250085769
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| Publikation (Nr.) |
 copernicus.org/acp-13-10397-2013.pdf |
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| Zusammenfassung |
| The optimized structures and proton affinities of a total of 81
nitrogen-containing bases, chosen based on field measurements of ambient
positive ions, were studied using the CBS-QB3 quantum chemical method. The
results were compared to values given in the National Institute of Standards
and Technology (NIST) Chemistry WebBook in cases where a value was listed.
The computed values show good agreement with the values listed in NIST.
Grouping the molecules based on their molecular formula, the largest
calculated proton affinities for each group were also compared with
experimentally observed ambient cation concentrations in a boreal forest.
This comparison allows us to draw qualitative conclusions about the relative
ambient concentrations of different nitrogen-containing organic base
molecules. |
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