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International Journal of Computational and Theoretical Chemistry

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Volume 3, Issue 3, May 2015

  • The AgxSiy(x=1-5, y=1-5) Clusters with Electronegativity, Molecular Orbitals and SCF Density

    Mariana Virginia Popa

    Issue: Volume 3, Issue 3-1, May 2015
    Pages: 1-18
    Received: 28 February 2015
    Accepted: 1 March 2015
    Published: 10 March 2015
    DOI: 10.11648/j.ijctc.s.2015030301.11
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    This article belongs to the Special Issue Electronic Proprieties in Computational Chemistry
    Abstract: In this work I calculated the optimization geometry of AgxSiy clusters with PBE/LANL2DZ level of theorie and I plot the molecular orbitals and SCF density. For the proprieties of clusters I claculated the electronegativity for employed the results in the chemical reaction. The HOMO and LUMO for neutral clusters are very different that anion and cat... Show More
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  • The AgxSiy (x=1-5, y=1-5, x+y=5) Clusters

    Mariana Virginia Popa

    Issue: Volume 3, Issue 3-1, May 2015
    Pages: 19-35
    Received: 28 February 2015
    Accepted: 1 March 2015
    Published: 10 March 2015
    DOI: 10.11648/j.ijctc.s.2015030301.12
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    This article belongs to the Special Issue Electronic Proprieties in Computational Chemistry
    Abstract: En this paper are presented the theorics work for clarify the structure of all cluster which levels of theory describe better the propriety of the AgxSiy cluster. For AgxSiy are reach different value of the bond, ionization potentials and frequencies, electron affinities and biding energy method employed ab initio and relativystic bases. Are optimi... Show More
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  • The Electronic Properties of the Silver Clusters in Gas Phase and Water

    Mariana Virginia Popa

    Issue: Volume 3, Issue 3-1, May 2015
    Pages: 36-57
    Received: 4 March 2015
    Accepted: 4 March 2015
    Published: 10 March 2015
    DOI: 10.11648/j.ijctc.s.2015030301.13
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    This article belongs to the Special Issue Electronic Proprieties in Computational Chemistry
    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 a... Show More
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