• Electronegativity and hardness profiles of a chemical process: Comparison between quantum fluid density functional theory andab initio SCF method

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      https://www.ias.ac.in/article/fulltext/pram/045/01/0065-0073

    • Keywords

       

      Electronegativity; hardness; structure; dynamics

    • Abstract

       

      Temporal evolution of electronegativity and hardness associated with a collision process between a Be atom and a proton has been studied within a quantum fluid density functional framework. In the presence of a third collisional partner to take away excess energy, this collision may lead to a chemical reaction producing a BeH+ molecule. For comparisonab initio SCF level calculation (with 6–31G** basis set) on BeH+ molecule with different geometries have been performed. Electronegativity equalization and maximum hardness principles are analyzed.

    • Author Affiliations

       

      S Nath1 2 P K Chattaraj1

      1. Department of Chemistry, Indian Institute of Technology, Kharagpur - 721 302, India
      2. Department of Physical Chemistry, Indian Association for Cultivation of Science, Jadavpur, Calcutta - 700 032, India
    • Dates

       
  • Pramana – Journal of Physics | News

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      Posted on July 25, 2019

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