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Related Concept Videos

MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...

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Beyond electronic stabilization: towards a multicomponent conceptual density-functional theory for positron-driven

Eduardo Chamorro1, Frank De Proft2, Andrés Reyes3

  • 1Facultad de Ciencias, Escuela de Química y Farmacia, Universidad San Sebastián, Av. del Cóndor 720, Campus Ciudad Universitaria, Ciudad Empresarial, Huechuraba, Santiago 8580704, Chile. eduardo.chamorro@uss.cl.

Physical Chemistry Chemical Physics : PCCP
|June 22, 2026
PubMed
Summary

Multicomponent conceptual density-functional theory (MC-CDFT) reveals new bonding insights. Stability arises from intercomponent coupling, even when electronic contributions are repulsive, challenging conventional bonding theories.

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Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Multicomponent Systems

Background:

  • Conventional bonding theory links stability to electronic energy lowering.
  • This model may not apply to systems with additional quantum particles.
  • Existing theories struggle with multicomponent quantum stability.

Purpose of the Study:

  • To extend conceptual DFT to multicomponent quantum systems.
  • To develop a framework for analyzing bonding in systems with multiple particle species.
  • To generalize bonding criteria beyond electronic contributions.

Main Methods:

  • Constructed a multicomponent conceptual density-functional theory (MC-CDFT).
  • Utilized a constrained-search formulation for multicomponent energy functionals.
  • Generalized DFT descriptors to species-resolved vectors and matrices encoding intercomponent coupling.

Main Results:

  • Bonding is governed by the curvature of the total multicomponent energy functional.
  • Intercomponent coupling can stabilize systems even with destabilizing electronic contributions.
  • Demonstrated this mechanism with Quantum Monte Carlo results for e+:Be2 complex.

Conclusions:

  • MC-CDFT provides a new perspective on bonding in multicomponent quantum systems.
  • Stability criteria must account for intercomponent coupling, not just electronic energy.
  • The framework offers a general approach to understanding complex quantum system stability.