What is it about?
The nature of the "chemical bond" in the Be2 molecule has long been a puzzle. This publication uses spin-coupled generalized valence bond (SCGVB) theory to describe the nature of the Be–Be bond. It also uses valence complete active space self-consistent field (CASSCF) wave functions to partition the total correlation energy into its non-dynamical and dynamical components.
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Why is it important?
This publication provide new insights into the nature of the Be–Be bond.
Perspectives
The Be2 molecule is unusual – its bond strength is far weaker than a normal covalent bond but is much stronger than a van der Waals interaction. This has led to numerous studies of this molecule. Our study finds that the Be2 molecule possesses a normal Be–Be covalent bond, but this bond is significantly weakened by Pauli repulsion with a second pair of electrons in the "dangling" orbitals.
Thom Dunning
University of Washington System
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This page is a summary of: The nature of the chemical bond and the role of non-dynamical and dynamical correlation in Be2, The Journal of Chemical Physics, June 2020, American Institute of Physics,
DOI: 10.1063/5.0010068.
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