Localized orbitals for NH3, C2H4, and C2H2

Uzi Kaldor*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


Localized orbitals were obtained for NH3, C2H 4, 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.

Original languageEnglish
Pages (from-to)1981-1987
Number of pages7
JournalThe Journal of Chemical Physics
Issue number5
StatePublished - 1967
Externally publishedYes


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