The Electronic Properties of the Silver Clusters in Gas Phase and Water
International Journal of Computational and Theoretical Chemistry
Volume 3, Issue 3-1, May 2015, Pages: 36-57
Received: Mar. 4, 2015; Accepted: Mar. 4, 2015; Published: Mar. 10, 2015
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Author
Mariana Virginia Popa, Electronic and Telecomunication, Autonomous University of the Hidalgo State, Mexico
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Abstract
En this article are presented the theorics work for clarify the structure of all silver cluster in gas phase and water and are compareted the results with experimental data for see which levels of theory describe better the propriety of the silver cluster. Are calculated different value of the bond, ionization potentials and frequencies, electron affinities and binding energy method employed ab initio and relativystic bases. Are optimization with the following levels of theorie: HF/LANL1MB, HF/LANL2MB, HF/LANL2DZ, B3LYP/LANL1MB, B3LYP/LANL2MB, B3LYP/LANL2DZ, MP2/LANL2DZ, DFT/PBE/SDD and DFT/PBE/3-21G**.
Keywords
Silver, Relativystic Effects, Metal Clusters, Silver Cluster in Water
To cite this article
Mariana Virginia Popa, The Electronic Properties of the Silver Clusters in Gas Phase and Water, International Journal of Computational and Theoretical Chemistry. Special Issue: Electronic Proprieties in Computational Chemistry. Vol. 3, No. 3-1, 2015, pp. 36-57. doi: 10.11648/j.ijctc.s.2015030301.13
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