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Energetics of Covalent Bonding from Wave Function Tiles.

Yu Liu1,2, Terry J Frankcombe3, Timothy W Schmidt2

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Summary

Covalent bonding energetics in ethane mirror those of H2, driven by electron pairs in the C-C bond region. This study utilizes wave function tiles to analyze kinetic and potential energy contributions to chemical bonds.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry

Background:

  • The driving force behind covalent bonding has been debated for a century.
  • While bonding mechanisms for simple systems like H2 are understood, larger systems with C-C bonds remain elusive.

Purpose of the Study:

  • To investigate the bond energetics of ethane, a model system for covalent C-C bonds.
  • To compare the bonding mechanism in ethane to that of H2.
  • To demonstrate the utility of wave function tiles for analyzing complex bonding.

Main Methods:

  • Decomposition of the 54-dimensional electronic wave function of ethane using dynamic Voronoi Metropolis sampling.
  • Analysis of electron energies as a function of C-C bond length.
  • Decomposition of C-C bond energy into kinetic and potential energy terms.

Main Results:

  • Electrons within wave function tiles correspond to distinct chemical identities.
  • The primary contributors to binding energy are the electron pairs in the C-C bonding region.
  • Ethane's bonding energetics mirror H2, showing an initial kinetic energy dip followed by an increase and a decrease in potential energy.
  • Bond formation is accompanied by a contraction of C-C bonding electron density.

Conclusions:

  • The covalent C-C bond in ethane shares similarities with the H2 bond.
  • Wave function tiles offer a versatile method for decomposing covalent bonding energetics in high-dimensional systems.
  • The findings provide insight into the fundamental nature of chemical bonding.