Separation of hybridization, delocalization, and constructive interference in the electron deformation densities of the first-row hydrides
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The standard deformation density, the electron density of the molecule minus that of the spherical atom, may be considered to be the sum of the effects of hybridization (and polarization), charge delocalization (and charge transfer), and constructive interference. Sometimes these effects all contribute to the accumulation of electron density between the atoms, and at other times they oppose each other. By creating different promolecules, we have produced deformation density maps that isolate the effects of hybridization, delocalization, and constructive interference. Hybridization effects were isolated by substitution of the spherical promolecule by the GVB valence-state hybrid promolecule. Delocalization effects were isolated by using the GVB pair promolecule. What remains after removal of the hybridization and delocalization effects is the density difference due to constructive interference. This partitioning scheme is applied to the first-row hydrides, AHx (A = Li-F; x = 1-4) and H2. For all the molecules studied, the internuclear accumulation due to charge transfer and delocalization is larger than that due to constructive interference. © 1990 American Chemical Society.
author list (cited authors)
Low, A. A., & Hall, M. B.