Doi: 10.1002/mrc.2181

A computational study of 2JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods

Several theoretical methods have been used to compute ²J_HH in neutral, anionic and cationic HXH hydrides, X being the 14 nuclei from Li to Cl (28 molecules). Since the calculations also provide ¹J_XH spin–spin coupling constants (SSCC), these have also been analyzed. The best results were obtained using Second-order polarization propagator approximation (SOPPA)/sadJ. The geminal coupling constants appear to be dependent on the electronegativity of the X-atom.