A test of density functional theory for dative bonding systems

Abstract

Density functional calculations are carried out for the H 3B—NH 3 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 a 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.