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| Titel |
Amine substitution into sulfuric acid – ammonia clusters |
| VerfasserIn |
O. Kupiainen, I. K. Ortega, T. Kurtén, 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 ; 12, no. 8 ; Nr. 12, no. 8 (2012-04-16), S.3591-3599 |
| Datensatznummer |
250011062
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| Publikation (Nr.) |
 copernicus.org/acp-12-3591-2012.pdf |
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| Zusammenfassung |
| The substitution of ammonia by dimethylamine in sulfuric acid – ammonia –
dimethylamine clusters was studied using a collision and evaporation
dynamics model. Quantum chemical formation free energies were computed using
B3LYP/CBSB7 for geometries and frequencies and RI-CC2/aug-cc-pV(T+d)Z for
electronic energies. We first demonstrate the good performance of our method
by a comparison with an experimental study investigating base substitution in
positively charged clusters, and then continue by simulating base exchange in
neutral clusters, which cannot be measured directly. Collisions of a
dimethylamine molecule with an ammonia containing positively charged cluster
result in the instantaneous evaporation of an ammonia molecule, while the
dimethylamine molecule remains in the cluster. According to our simulations,
a similar base exchange can take place in neutral clusters, although the
overall process is more complicated. Neutral sulfuric acid – ammonia clusters
are significantly less stable than their positively charged counterparts,
resulting in a competition between cluster evaporation and base exchange. |
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