A TEST OF DENSITY-FUNCTIONAL THEORY FOR DATIVE BONDING SYSTEMS

Density functional calculations are carried out for the H3B-NH3 system and compared with experimental and ab initio theoretical data. Calcul ations that use non-local exchange-correlation potentials are capable of providing excellent geometries, dative bond energies and dipole mom ents, as well as adequate estimates of vibrational frequencies and bar riers to internal rotations. The local density approximation can provi de reasonable structure information, but significantly overestimates t he dative bond energy, without perturbative non-local corrections.