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The Electronic Properties of the Silver Clusters in Gas Phase and Water

Received: 4 March 2015     Accepted: 4 March 2015     Published: 10 March 2015
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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**.

Published in International Journal of Computational and Theoretical Chemistry (Volume 3, Issue 3-1)

This article belongs to the Special Issue Electronic Proprieties in Computational Chemistry

DOI 10.11648/j.ijctc.s.2015030301.13
Page(s) 36-57
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2015. Published by Science Publishing Group

Keywords

Silver, Relativystic Effects, Metal Clusters, Silver Cluster in Water

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    Mariana Virginia Popa. (2015). The Electronic Properties of the Silver Clusters in Gas Phase and Water. International Journal of Computational and Theoretical Chemistry, 3(3-1), 36-57. https://doi.org/10.11648/j.ijctc.s.2015030301.13

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    ACS Style

    Mariana Virginia Popa. The Electronic Properties of the Silver Clusters in Gas Phase and Water. Int. J. Comput. Theor. Chem. 2015, 3(3-1), 36-57. doi: 10.11648/j.ijctc.s.2015030301.13

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    AMA Style

    Mariana Virginia Popa. The Electronic Properties of the Silver Clusters in Gas Phase and Water. Int J Comput Theor Chem. 2015;3(3-1):36-57. doi: 10.11648/j.ijctc.s.2015030301.13

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  • @article{10.11648/j.ijctc.s.2015030301.13,
      author = {Mariana Virginia Popa},
      title = {The Electronic Properties of the Silver Clusters in Gas Phase and Water},
      journal = {International Journal of Computational and Theoretical Chemistry},
      volume = {3},
      number = {3-1},
      pages = {36-57},
      doi = {10.11648/j.ijctc.s.2015030301.13},
      url = {https://doi.org/10.11648/j.ijctc.s.2015030301.13},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.s.2015030301.13},
      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**.},
     year = {2015}
    }
    

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  • TY  - JOUR
    T1  - The Electronic Properties of the Silver Clusters in Gas Phase and Water
    AU  - Mariana Virginia Popa
    Y1  - 2015/03/10
    PY  - 2015
    N1  - https://doi.org/10.11648/j.ijctc.s.2015030301.13
    DO  - 10.11648/j.ijctc.s.2015030301.13
    T2  - International Journal of Computational and Theoretical Chemistry
    JF  - International Journal of Computational and Theoretical Chemistry
    JO  - International Journal of Computational and Theoretical Chemistry
    SP  - 36
    EP  - 57
    PB  - Science Publishing Group
    SN  - 2376-7308
    UR  - https://doi.org/10.11648/j.ijctc.s.2015030301.13
    AB  - 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**.
    VL  - 3
    IS  - 3-1
    ER  - 

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  • Electronic and Telecomunication, Autonomous University of the Hidalgo State, Mexico

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