Abstract
Abstract The electronic probability distribution in momentum space or electron momentum density (EMD) is studied in detail for the first-row homonuclear diatomics. The total density difference (molecule minus constituting atoms)is analyzed in terms of the separate orbital contributions. The nodal structure shown by the orbital EMD is characteristic for the various types of orbital (σ,σ*,=,=*), and is affected, by the amount of s-p hybridization. Directional and isotropic Compton profiles are used to study the bond-oscillation and bond-directional principles. The bond- directional principle does not hold for pe bonding. Spherically averaged EMD differences (SA Δ EMDs) are related to the changes in kinetic energy (ΔT) upon bond formation. The SA ΔEMDs and ΔT are rationalized by considering the different ranges of internuclear distance that are optimal for 2s-2s, 2po-2po and 2po-2po interaction. This leads to a reassessment of the role of the various orbitals in bonding complementing the picture based on orbital Hellmann- Feynman forces.
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