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Fermi–Dirac entropy as a measure of electron interactions

机译:Fermi–Dirac entropy as a measure of electron interactions

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Abstract In this work, we analyzed two simple chemical reactions using Fermi–Dirac’s entropy defined in terms of the Löwdin’s occupation numbers, this definition of entropy has not been applied or explored enough in the field of quantum chemistry, in this vein, Fermi–Dirac’s entropy maybe a good option to perform works in which the main purpose will be the study or analysis of the effect of the electron interactions. The results presented in this work were complemented by the analysis of the kinetic energy, potential energy, and the variation of the electric potential, along the reaction path, the results obtained, suggest that Fermi-Driac’s entropy presented in this work can be a useful tool to perform and complement studies about electron–electron interactions.

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