ON THE ROLE OF BOND FUNCTIONS IN ACCURATE DESCRIPTION OF HYDROGEN-BONDED SYSTEMS HYDROGEN-FLUORIDE DIMER

The performance of a variety of basis sets in evaluating the electric multipole moments and dipole polarizability components for hydrogen fl uoride molecule was systematically examined. It is shown that addition of bond functions to the nucleus-centred basis set can accurately res emble the properties of isolated molecule. The calculated interaction energy at electron correlation level for the hydrogen fluoride dimer i s -4.21 kcal/mol and is in excellent agreement with the theoretical es timation of interaction energy for this complex.