Localised orbitals of water
- 1 January 1966
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in J. Chem. Soc. A
- p. 1624-1627
- https://doi.org/10.1039/j19660001624
Abstract
Several criteria for obtaining equivalent orbitals have been examined for water. An intrinsic criterion based on the minimisation of electron repulsion [graphic omitted] Jij is the most generally satisfactory but may be tedious to apply. An extension of the Pople criterion that atomic orbitals or hybrid atomic oribitals be localised as far as possible in one equivalent orbital is much easier to apply.Keywords
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