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The use of localized molecular orbitals and the polarization propagator to identify transmission mechanisms in nuclear spin-spin couplings

✍ Scribed by A. C. Diz; M. C. Ruiz De Azua; C. G. Giribet; R. H. Contreras

Publisher
John Wiley and Sons
Year
1990
Tongue
English
Weight
766 KB
Volume
37
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

An extension of the IPPP (inner projections of the polarization propagator) method to theoretically analyze transmission mechanisms of indirect nuclear spin‐spin couplings is presented. The localization technique used is modified so that all the canonical molecular orbitals of a compound may be localized to represent chemical bonds, lone pairs, and the corresponding antibonding molecular orbitals. These localized molecular orbitals, together with the polarization propagator, are used to obtain an intuitive picture of how a coupling is generated as a sum of terms, each one consisting of two particle‐hole single excitations. This picture can be used to identify underlying transmission mechanisms and quantitatively evaluate their importance toward the total coupling. The paramagnetic spin‐orbit and the spin‐dipole interactions are studied in detail.

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