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Proton affinities of candidates for positively charged ambient ions in boreal forests

by K. Ruusuvuori, T. Kurtén, I. K. Ortega, J. Faust, H. Vehkamäki
Atmospheric Chemistry and Physics ()
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Abstract

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 cal- culated proton affinities for each group were also compared with experimentally observed ambient cation concentrations in a boreal forest. This comparison allows us to draw quali- tative conclusions about the relative ambient concentrations of different nitrogen-containing organic base molecules

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