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A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants

✍ Scribed by M.A. Natiello; G.E. Scuseria; R.H. Contreras

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
318 KB
Volume
108
Category
Article
ISSN
0009-2614

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✦ Synopsis

The IPPP method (inner projections of the polarization propagator) is extended to include the orbital and dipolar interactions of spin-spin coupling constants. As an example. calculations of the through-space components of F-F couplings are carried out at the INDO level of approximation in fluorinated derivatives of cis-fluoropropene.

The orbital and dipolar throyh-space couplings are much smaller than the Fermi contact term. However. the first one, thouph small, is not negli_sibIe.

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