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Related Experiment Videos

Why does electron sharing lead to covalent bonding? A variational analysis.

Klaus Ruedenberg1, Michael W Schmidt

  • 1Department of Chemistry and Ames Laboratory USDOE, Iowa State University, Ames, Iowa 50011, USA. ruedenberg@iastate.edu

Journal of Computational Chemistry
|December 5, 2006
PubMed
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Orbital sharing in the hydrogen molecule ion lowers kinetic energy pressure, revealing it as the primary cause of covalent bonding. This variational analysis quantifies wavefunction changes during bond formation.

Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Understanding chemical bonding is fundamental to chemistry.
  • The hydrogen molecule ion (H2+) is the simplest molecule, serving as a key model system.

Purpose of the Study:

  • To elucidate ground state energy differences using comparative variational analysis.
  • To investigate the formation of the covalent bond in the hydrogen molecule ion.

Main Methods:

  • Comparative variational analysis of the energy functional.
  • Utilizing concepts of variational kinetic pressure and variational electrostatic potential pull.
  • Stepwise modification of wavefunctions starting from atomic orbitals.

Main Results:

  • A highly accurate wavefunction for H2+ is a superposition of two quasiatomic orbitals, largely derived from atomic 1s orbitals.

Related Experiment Videos

  • Orbital sharing, contraction, and polarization quantify the transformation from atomic to molecular wavefunctions.
  • Orbital sharing was identified as the essential factor lowering variational kinetic energy pressure, driving covalent bonding.

    • Conclusions:

    • Orbital sharing is the fundamental cause of covalent bonding in the hydrogen molecule ion.
    • Variational analysis provides a powerful tool for understanding energy differences and bonding mechanisms.
    • The study quantifies the metamorphosis of atomic wavefunctions into molecular ones.