Electric Deflection of Middle-Size Ammonia Clusters Containing (e–, Na+) Pairs

2015 ◽  
Vol 119 (18) ◽  
pp. 4207-4213 ◽  
Author(s):  
Álvaro Carrera ◽  
Ernesto Marceca
Keyword(s):  
Electric Deflection ◽  
Ammonia Clusters

scholarly journals Amine substitution into sulfuric acid – ammonia clusters

2012 ◽  
Vol 12 (8) ◽  
pp. 3591-3599 ◽  
Author(s):  
O. Kupiainen ◽  
I. K. Ortega ◽  
T. Kurtén ◽  
H. Vehkamäki
Keyword(s):  
Sulfuric Acid ◽  
Base Substitution ◽  
Free Energies ◽  
Dynamics Model ◽  
Base Exchange ◽  
Charged Cluster ◽  
Charged Clusters ◽  
Evaporation Dynamics ◽  
Ammonia Clusters ◽  
Positively Charged

Abstract. 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.

Electronic spectra of 7-azaindole/ammonia clusters and their photochemical reactivity

2008 ◽  
Vol 129 (10) ◽  
pp. 104311 ◽  
Author(s):  
Yuna Koizumi ◽  
Christophe Jouvet ◽  
Tsuji Norihiro ◽  
Shun-ichi Ishiuchi ◽  
Claude Dedonder-Lardeux ◽  
...  
Keyword(s):  
Electronic Spectra ◽  
Photochemical Reactivity ◽  
Ammonia Clusters
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