NMR Spin−Spin Coupling Constants from Density Functional Theory with Slater-Type Basis Functions

Abstract

A scheme for calculating nuclear magnetic resonance spin−spin coupling constants has been implemented in the Amsterdam density functional program system. The applicability of the frozen-core approximation is discussed, and an orbital analysis shows that the core orbitals of one of the nuclei can be significant. Results calculated with a modest Slater-type (exponential) basis set are presented. It is shown that calculations of couplings to transition-metal nuclei are feasible.