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. Calculations that use non-local exchange-correlation potentials are capable of providing excellent geometries, dative bond energies and dipole moments, as well as adequate estimates of vibrational frequencies and barriers to internal rotations. The local density approximation can provide reasonable structure information, but significantly overestimates the dative bond energy, without perturbative non-local corrections.