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<front>
<journal-meta>
<journal-id journal-id-type="publisher">ACPD</journal-id>
<journal-title-group>
<journal-title>Atmospheric Chemistry and Physics Discussions</journal-title>
<abbrev-journal-title abbrev-type="publisher">ACPD</abbrev-journal-title>
</journal-title-group>
<issn pub-type="epub">1680-7375</issn>
<publisher><publisher-name>Copernicus GmbH</publisher-name>
<publisher-loc>GÃ¶ttingen, Germany</publisher-loc>
</publisher>
</journal-meta>
<article-meta>
<article-id pub-id-type="doi">10.5194/acpd-8-7455-2008</article-id>
<title-group>
<article-title>Amines are likely to enhance neutral and ion-induced sulfuric acid-water nucleation in the atmosphere more effectively than ammonia</article-title>
</title-group>
<contrib-group><contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>KurtÃ©n</surname>
<given-names>T.</given-names>
</name>
<xref ref-type="aff" rid="aff1">
<sup>1</sup>
</xref>
</contrib>
<contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>Loukonen</surname>
<given-names>V.</given-names>
</name>
<xref ref-type="aff" rid="aff1">
<sup>1</sup>
</xref>
</contrib>
<contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>VehkamÃ¤ki</surname>
<given-names>H.</given-names>
</name>
<xref ref-type="aff" rid="aff1">
<sup>1</sup>
</xref>
</contrib>
<contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>Kulmala</surname>
<given-names>M.</given-names>
</name>
<xref ref-type="aff" rid="aff1">
<sup>1</sup>
</xref>
</contrib>
</contrib-group><aff id="aff1">
<label>1</label>
<addr-line>Division of Atmospheric Sciences, Department of Physical Sciences, P.O. Box 64, 00014 University of Helsinki, Finland</addr-line>
</aff>
<pub-date pub-type="epub">
<day>16</day>
<month>04</month>
<year>2008</year>
</pub-date>
<volume>8</volume>
<issue>2</issue>
<fpage>7455</fpage>
<lpage>7476</lpage>
<permissions>
<license xlink:type="simple">
<license-p>This is an open-access article ditributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.</license-p>
</license>
</permissions>
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<self-uri xlink:href="http://www.atmos-chem-phys-discuss.net/8/7455/2008/acpd-8-7455-2008.pdf">The full text article is available as a PDF file from http://www.atmos-chem-phys-discuss.net/8/7455/2008/acpd-8-7455-2008.pdf</self-uri>
<abstract>
<p>We have studied the structure and formation thermodynamics of dimer clusters
containing H&lt;sub&gt;2&lt;/sub&gt;SO&lt;sub&gt;4&lt;/sub&gt; or HSO&lt;sub&gt;4&lt;/sub&gt;&lt;sup&gt;&amp;minus;&lt;/sup&gt; together with ammonia and
seven different amines possibly present in the atmosphere, using the
high-level ab initio methods RI-MP2 and RI-CC2. As expected from e.g. proton affinity
data, the binding of all studied amine &amp;ndash; H&lt;sub&gt;2&lt;/sub&gt;SO&lt;sub&gt;4&lt;/sub&gt; complexes is
significantly stronger than that of NH&lt;sub&gt;3&lt;/sub&gt;â€¢H&lt;sub&gt;2&lt;/sub&gt;SO&lt;sub&gt;4&lt;/sub&gt;,
while most amine &amp;ndash; HSO&lt;sub&gt;4&lt;/sub&gt;&lt;sup&gt;&amp;minus;&lt;/sup&gt; complexes are only somewhat more strongly
bound than NH&lt;sub&gt;3&lt;/sub&gt;â€¢HSO&lt;sub&gt;4&lt;/sub&gt;&lt;sup&gt;&amp;minus;&lt;/sup&gt;. Further calculations on
larger cluster structures containing dimethylamine or ammonia together with
two H&lt;sub&gt;2&lt;/sub&gt;SO&lt;sub&gt;4&lt;/sub&gt; molecules or one H&lt;sub&gt;2&lt;/sub&gt;SO&lt;sub&gt;4&lt;/sub&gt; molecule and one
HSO&lt;sub&gt;4&lt;/sub&gt;&lt;sup&gt;&amp;minus;&lt;/sup&gt; ion demonstrate that amines, unlike ammonia, significantly
assist the growth of not only neutral but also ionic clusters along the
H&lt;sub&gt;2&lt;/sub&gt;SO&lt;sub&gt;4&lt;/sub&gt; co-ordinate. A sensitivity analysis indicates that the
difference in complexation free energies for amine- and ammonia-containing
clusters is large enough to overcome the mass-balance effect caused by the
fact that the concentration of amines in the atmosphere is probably 2 or 3
orders of magnitude lower than that of ammonia. This implies that amines
might be more important than ammonia in enhancing neutral and especially
ion-induced sulfuric acid-water nucleation in the atmosphere.</p>
</abstract>
<counts><page-count count="22"/></counts>
</article-meta>
</front>
<body/>
<back>
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