TY  - THES
T1  - Theoretical study of the effects of media of the properties of finite sytems : molecules and clusters
A1  - Abdalla,Sahar
Y1  - 2012/07/13
N2  - In the first part, the B3LYP/6-31+G(d,p) method was used to study the properties of tautomers and isomers of substituted pyrrolidines and phospholanes in the gas phase and aqueous phase. For the aqueous phase, we used two different models: (1) the pure PCM and (2) Discrete/PCM. We were particularly interested in the relative energies, molecular geometries in gas phase, and how these properties change when the molecule undergoes solvation. Solvation influences both relative energies and the order of stability of tautomers and isomers. Moreover, moderate change in the molecular geometry parameters was found when the results from the gas phase were compared to solution results. In the second part, we investigated the energetic and structural properties of isolated and deposited potassium clusters. The global minima of potassium clusters were studied by using the density functional tight binding method combined with the genetic algorithm. The most stable clusters correspond to sizes 8, 18, and 20, in agreement with results obtained from experiments and jellium model. Moreover, we studied the structural similarity. The overall shape of clusters and the radial distribution of atoms were also investigated. As a result of deposition both the energetic and structural properties changed. The similarity function was used to compare the isolated and deposited clusters. The difference in energies between the deposited and isolated clusters was calculated.
KW  - Freies Molekül
KW  - Gasmolekül
KW  - Wässrige Lösung
CY  - Saarbrücken
PB  - Universitäts- und Landesbibliothek
AD  - Postfach 151141, 66041 Saarbrücken
UR  - http://scidok.sulb.uni-saarland.de/volltexte/2012/4896
ER  -