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

Several theoretical methods have been used to compute (2)J(HH) in neutral, anionic and cationic HXH hydrides, X being the 14 nuclei from Li toCl (28 molecules). Since the calculations also provide (1)J(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. Copyright (C) 2008 John Wiley & Sons, Ltd.