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J Luis Casals-Sainz1, E Francisco1, A Martín Pendás1

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Summary
This summary is machine-generated.

This study models atoms as open quantum systems with fluctuating electron numbers, simplifying electronegativity equalization. Electron distribution functions unify various interpretations into a single framework.

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Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Electronegativity equalization is a fundamental concept in chemistry.
  • Understanding atoms within molecules as open quantum systems is an emerging area.
  • Traditional models often treat electron numbers as fixed.

Purpose of the Study:

  • To re-examine electronegativity equalization.
  • To model atoms in molecules as open quantum systems with variable electron numbers.
  • To develop a unified formalism for interpreting results.

Main Methods:

  • Treating atoms in molecules as open quantum systems.
  • Utilizing charge-constrained electronic structure calculations to set average electron numbers.
  • Employing electron distribution functions for modeling.

Main Results:

  • Demonstrated that fluctuating electron numbers can be effectively modeled.
  • Showcased the utility of electron distribution functions in toy systems.
  • Revealed convergence of conflicting interpretations into a common formalism.

Conclusions:

  • A novel approach to electronegativity equalization using open quantum systems is presented.
  • Electron distribution functions provide a powerful tool for unifying theoretical interpretations.
  • This work offers a more comprehensive understanding of atomic interactions in molecules.