Localized Orbitals for NH3, C2H4, and C2H2

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Abstract
Localized orbitals were obtained for NH3, C2H4, and C2H2 by the Lennard‐Jones and Pople criterion of minimizing the interorbital and maximizing the intraorbital Coulomb and exchange energy. Orbitals conforming to the chemical‐bonding picture (an inner shell, three N–H bonds and a lone pair) were obtained for pyramidal NH3. ``Bent bonds'' were obtained for planar NH3. In the cases of C2H4 and C2H2 there are the usual inner shells and C–H bond orbitals (the latter being bent for twisted ethylene), while the C–C bonds are equivalent ``banana orbitals,'' two for the ethylene double bond and three for the acetylene triple bond. Some cases of nonuniqueness of the localized‐orbital description are discussed.

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