NUMERICAL CALCULATIONS OF SPIN-SPIN COUPLING CONSTANTS WITH EXACT LCAO SCF MO FUNCTIONS

Complete calculations of nuclear spin-spin coupling constants JHH, JXH and JXX (X = C, N, P) have been carried out for some organic molecules the exact LCAO SCF MO functions of which are known. The results obtained using atomic basis sets with different orbital exponents are discussed in the case of methane and ethane. Theoretical values are compared to experimental data in terms of components arising from the symmetry analysis of actual coupling constants. © 1969 Springer-Verlag.