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Spin Density Topology.

Giovanna Bruno1, Giovanni Macetti2, Leonardo Lo Presti1

  • 1Dipartimento di Chimica, Università degli Studi di Milano, via Golgi 19, 20133 Milano, Italy.

Molecules (Basel, Switzerland)
|August 5, 2020
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Summary

This study introduces a topological analysis of electron spin density, revealing hidden information in magnetic molecules. New concepts like molecular spin graphs and descriptors are presented to characterize spin polarization.

Keywords:
molecular spin graphquantum chemical topologyspin densityspin density basinsspin density critical pointsspin density source functionspin maxima and minima joining pathstopologywater 3B1 triplet

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Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Computational Chemistry

Background:

  • Electron spin density is crucial for understanding magnetic phenomena but lacks comprehensive topological analysis.
  • Existing studies focus on electron density topology, neglecting the unique features of spin density.
  • A systematic topological analysis of spin density is needed to uncover its full potential.

Purpose of the Study:

  • To perform a systematic topological analysis of electron spin density.
  • To unveil information accessible only through spin density topology.
  • To introduce new concepts and descriptors for characterizing spin density features.

Main Methods:

  • Topological analysis of the spin density function.
  • Introduction of concepts: molecular spin graphs, spin maxima/minima paths, spin basins, and valence.
  • Definition of magnetic structure based on spin density gradient.
  • Development of descriptors like the spin polarization index.
  • Application to the water molecule in the 3B1 triplet state.

Main Results:

  • Identified 18 ways spin density critical points can be realized and their topological constraints.
  • Introduced molecular spin graphs and magnetic structures, distinct from electron density structures.
  • Demonstrated that spin-polarized molecules possess at least two independent spin graphs.
  • Characterized spin density critical points and basins using new descriptors.

Conclusions:

  • The topology of electron spin density provides unique insights into magnetic phenomena.
  • New theoretical frameworks and descriptors enhance the understanding of spin-polarized systems.
  • The study lays the groundwork for future investigations into spin density topology.