Semiempirical Calculation of EPR Spin—Spin Coupling Constants
作者： G. A. Petersson , A. D. McLachlan
DOI: 10.1063/1.1727619
关键词: Spin (physics) 、 Coupling constant 、 Computational chemistry 、 Hyperconjugation 、 Atomic physics 、 Chemistry 、 Atomic orbital 、 Electron paramagnetic resonance 、 Hückel method 、 Physical and Theoretical Chemistry 、 General Physics and Astronomy
摘要: Orbitals of the extended Huckel theory have been used to calculate some EPR spin—spin coupling constants. The results are similar those obtained by hyperconjugation approach. computer programs make method easy apply, and show substantial agreement with experiment.
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