Proton affinities of candidates for positively charged ambient ions in boreal forests 1Division of Atmospheric Sciences, Department of Physics, P.O. Box 64, 00014 University of Helsinki, Finland
28 Oct 2013
2Laboratory of Physical Chemistry, Department of Chemistry, P.O. BOX 55, 00014 University of Helsinki, Finland
3Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, Madison, Wisconsin 53706-1322, USA
Received: 10 January 2013 – Published in Atmos. Chem. Phys. Discuss.: 22 April 2013 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
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
Revised: 16 August 2013 – Accepted: 06 September 2013 – Published: 28 October 2013
Citation: Ruusuvuori, K., Kurtén, T., Ortega, I. K., Faust, J., and Vehkamäki, H.: Proton affinities of candidates for positively charged ambient ions in boreal forests, Atmos. Chem. Phys., 13, 10397-10404, doi:10.5194/acp-13-10397-2013, 2013.