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Continuity Relations, Probability Acceleration Current Sources and Internal Communications in Interacting Fragments

Author

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  • Roman F. Nalewajski

    (Department of Theoretical Chemistry, Jagiellonian University, Gronostajowa 2, 30-387 Cracow, Poland)

Abstract

Classical issues of local continuities and density partition in molecular quantum mechanics are reexamined. An effective velocity of the probability current is identified as the current-per-particle and its properties are explored. The local probability acceleration and the associated force concept are introduced. They are shown to identically vanish in the stationary electronic states. This acceleration measure also determines the associated productions of physical currents, e.g., the local source of the resultant content of electronic gradient information. The probability partitioning between reactants is revisited and illustrated using the stockholder division rule of Hirshfeld. A simple orbital model is used to describe the polarized (disentangled) and equilibrium (entangled) molecular fragments containing the distinguishable and indistinguishable groups of electrons, respectively, and their mixed quantum character is emphasized. The fragment density matrix is shown to determine the subsystem internal electron communications.

Suggested Citation

  • Roman F. Nalewajski, 2020. "Continuity Relations, Probability Acceleration Current Sources and Internal Communications in Interacting Fragments," Academic Journal of Chemistry, Academic Research Publishing Group, vol. 5(6), pages 58-68, 06-2020.
    • Handle: RePEc:arp:ajcarp:2020:p:58-68
    DOI: 10.32861/ajc.56.58.68
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