A collisional approach for the study of electron solvation in water and ammonia clusters and autodetachment of solvated molecular anions

1994 ◽  
Author(s):  
C. Desfrançois ◽  
J. P. Schermann
Keyword(s):  
Electron Solvation ◽  
Molecular Anions ◽  
Ammonia Clusters

scholarly journals Excess electron solvation in ammonia clusters

2019 ◽  
Vol 151 (20) ◽  
pp. 204304 ◽  
Author(s):  
Bence Baranyi ◽  
László Turi
Keyword(s):  
Excess Electron ◽  
Electron Solvation ◽  
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.

Quantum-chemical investigations of small molecular anions

1995 ◽  
Vol 14 (2) ◽  
pp. 169-204 ◽  
Author(s):  
P. Botschwina ◽  
S. Seeger ◽  
M. Mladenović ◽  
B. Schulz ◽  
M. Horn ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Molecular Anions
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