Finite temperature grand canonical ensemble study of the minimum electrophilicity principle Academic Article uri icon

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abstract

  • We analyze the minimum electrophilicity principle of conceptual density functional theory using the framework of the finite temperature grand canonical ensemble. We provide support for this principle, both for the cases of systems evolving from a non-equilibrium to an equilibrium state and for the change from one equilibrium state to another. In doing so, we clearly delineate the cases where this principle can, or cannot, be used.

authors

  • Miranda-Quintana, Ramón Alain
  • Chattaraj, Pratim K
  • Ayers, Paul

publication date

  • September 28, 2017