Alternant molecular orbital treatment of the allyl cation, radical and anion

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Abstract
Calculations have been made using the alternant molecular orbitals (AMO) proposed by Löwdin, which are designed to make some allowance for correlation effects arising from interelectron repulsion, for the electrons in the π-systems of the allyl radical and ions. Calculations have also been carried out at the same general level of approximation using a full configuration interaction (CI) treatment and the non-paired spatial orbitals first used by Hirst and Linnett. It is found that the function using non-paired spatial orbitals resembles the full CI one more closely than does the AMO function. This conclusion is based on the calculation of energies and overlap integrals.

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