Semiempirical Calculation of EPR Spin—Spin Coupling Constants
- 15 July 1966
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 45 (2), 628-630
- https://doi.org/10.1063/1.1727619
Abstract
Orbitals of the extended Hückel theory have been used to calculate some EPR spin—spin coupling constants. The results are similar to those obtained by the hyperconjugation approach. The computer programs used make the method easy to apply, and the results show substantial agreement with experiment.Keywords
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