International Journal of Computational and Theoretical Chemistry

Special Issue

Electronic Proprieties in Computational Chemistry

  • Submission Deadline: Mar. 30, 2015
  • Status: Submission Closed
  • Lead Guest Editor: Mariana Virginia Popa
About This Special Issue
For complete understanding of the physics and chemistry of clusters, surface, organic, inorganic and organometallic compound applications are employing different theoretical models, is, by its very nature, a demanding topic in many-body physics In this area, studies of coinage metal clusters are particulary significant because they offer a wide range of characteristic proprieties and because of their usage in industrial applications. In general all studies of chemistry compound are important for their applications in experimental area. This special issue is to improve the dissemination of advanced research in the area computational chemistry use the electronic proprieties. Original research papers are solicited in any aspect of computational chemistry.

Aims and Scope:

1. Explanation of structure
2. To determine electronic affinity, ionization potential, hardness, electronegativity, frequencies, hardness, entropy-S, enthalpy -H, free energy-G, dipole moment
Lead Guest Editor
  • Mariana Virginia Popa

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

Guest Editors
  • Francisco Miguel Castro Martínez

    Faculty of Chemistry, Theoretical Chemistry, National Autonomous University of Mexico, Mexico City, Mexico

Published Articles
  • 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: Mar. 04, 2015
    Accepted: Mar. 04, 2015
    Published: Mar. 10, 2015
    DOI: 10.11648/j.ijctc.s.2015030301.13
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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 a... Show More
  • 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: Feb. 28, 2015
    Accepted: Mar. 01, 2015
    Published: Mar. 10, 2015
    DOI: 10.11648/j.ijctc.s.2015030301.12
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    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
  • 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: Feb. 28, 2015
    Accepted: Mar. 01, 2015
    Published: Mar. 10, 2015
    DOI: 10.11648/j.ijctc.s.2015030301.11
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    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