Natural J-Coupling Analysis: Interpretation of Scalar J-Couplings in Terms of Natural Bond Orbitals.

Authors :: Wilkens, Steven J.
Westler, William M.
Markley, John L.
Weinhold, Frank
Source :: Journal of the American Chemical Society. 12/5/2001, Vol. 123 Issue 48, p12026. 11p. 10 Diagrams, 3 Charts, 7 Graphs.
Publication Year :: 2001
Abstract: Analyzes the Fermi contact portion of J-coupling using the natural J-coupling method. Application of finite perturbation theory to ab initio/density function theory wave functions; Calculation of individual and pairwise orbital contributions to the coupling; Classification of the computed coupling.

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