Review: The six decades of the hybrid concept

Cao, Yang

doi:10.1016/0166-1280(88)80246-x

Cited by 5 publications

(1 citation statement)

References 236 publications

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“…Open any general chemistry textbook − or research monograph on chemical bonding , and you will find one or more sections devoted to orbital hybridization. The concept of hybrid orbitals has been extensively reviewed by Bent, Herman, Yang, and Barbier and Berthier, and its applications in chemistry have been reviewed by Bingel and Lüttke, who discussed the importance of hybridization in structural chemistry, and by Alabugin et al, who described the role that orbital hybridization plays in the control of molecular structure and chemical reactivity.…”

Section: Introductionmentioning

confidence: 99%

Orbital Hybridization in Modern Valence Bond Wave Functions: Methane, Ethylene, and Acetylene

Dunning

2019

J. Phys. Chem. A

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The concept of hybrid orbitals is one of the key theoretical concepts used by chemists to explain the structures and other properties of molecules. Recent work found that the hybrid orbitals from modern ab initio valence bond wave functions differ significantly from traditional hybrid orbitals. We report a detailed analysis of the orbitals of methane, ethylene, and acetylene from spin-coupled generalized valence bond (SCGVB) wave functions, a variationally optimized valence bond wave function that places no constraints on the orbitals and spin function. The carbon-centered orbitals in the SCGVB wave functions are found to be 2s−2p hybrid orbitals largely localized on the carbon atom and pointed directly at the hydrogen atoms to which they are bonded. However, the SCGVB orbitals for methane, ethylene, and acetylene differ markedly from the sp 3 , sp 2 , and sp hybrid orbitals traditionally associated with these molecules. It is now clear that the orbitals in modern valence bond wave functions do not follow the hybridization rules of traditional valence bond theory. These findings imply that, in modern valence bond theories, other factors are responsible for the structures and properties of molecules that are traditionally attributed to orbital hybridization.

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