MOLECULAR MECHANICS INVESTIGATION OF WEAK COMPLEXES - THE CASE OF CO-H2O

The structure of the CO:H2O complex and its isomers have been determin ed by using the molecular mechanics procedure. The parameters used in atomic pair potentials construction are derived by fitting on ab initi o perturbation calculations of atomic or molecular fragments (Symmetry Adapted Perturbation Theory). An intramolecular potential is introduc ed in order to estimate the frequency shift of the CO stretching mode. Results are compared to recent calculations. The complexes are classi fied according to the predominant nature of the intermolecular bonding : quasi linear or bifurcated hydrogen bonding, and purely van der Waal s bonding. (C) 1998 Elsevier Science B.V. All rights reserved.