Comparative Calculations of LCAO-MOs of the Allyl Radical
- 1 January 1957
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 26 (1), 151-156
- https://doi.org/10.1063/1.1743241
Abstract
Comparative calculations of LCAO‐MOs are made for the π‐electron system of the allyl radical, the LCAO‐MOs obtained by various methods being discussed from the point of view of form, charge distribution and energy. For reference, the results using both the MO method with configuration interaction (CI) and the valence‐bond method are given.Keywords
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