Nuclear magnetic resonance spin–spin coupling constants from density functional theory: Problems and results

L. Malkina, Olga; R. Salahub, Dennis; G. Malkin, Vladimir

doi:10.1063/1.472658

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Nuclear magnetic resonance spin–spin coupling constants from density functional theory: Problems and results

Shared by NobleBlocks on Nov 15, 1996 • 12:00 AM UTC

Authors:

Olga L. Malkina

Dennis R. Salahub

Vladimir G. Malkin

Abstract

Our recently developed method for the calculation of indirect nuclear spin–spin coupling constants is studied in more detail. For the couplings between nuclei other than N, O, and F (which have lone pairs) the method yields very reliable results. The results for 1J(Si–H) couplings are presented and ...

Subject

Coupling constant

Spin (aerodynamics)

Density functional theory

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