HYDROGEN-BONDED AND VAN-DER-WAALS COMPLEXES STUDIED BY A GAUSSIAN DENSITY-FUNCTIONAL METHOD - THE CASE OF (HF)(2), ARHCL AND AR2HCL SYSTEMS

Linear combination of Gaussian-type orbitals local spin density calcul ations (LCGTO-LSD) have been performed to further test the applicabili ty to the method of hydrogen-bonded and van der Waals systems. The cal culated minimum energy structures and binding energies for the (HF)(2) , ArHCl and Ar2HCl complexes are presented. In addition, the harmonic vibrational frequencies are reported for (HF)(2). The results show tha t by using nonlocal corrections and increasing the number of radial po ints in the grid, the calculated parameters are close to experimental ones and provide some encouraging evidence for the reliable use of den sity functional theory for these complex systems.