Zero-Field Splittings in Molecular Multiplets: Spin—Spin Interaction of Methylene Derivatives
- 1 March 1963
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 38 (5) , 1237-1245
- https://doi.org/10.1063/1.1733828
Abstract
The electron spin—spin interaction of triplet, quartet, and quintet radicals was investigated. The numerical calculation was carried out for the methylene derivatives by using the simple LCAO—MO's. The calculations are in rough agreement with the two experimental results currently available. The spin—spin interaction energy mainly arises from the spin densities of electrons in the same atom which are perpendicular to each other, and the interatomic contribution is generally small. The effect of a bent bond is considered.Keywords
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