SIMULATIONS OF ARGON-INDUCED VIBRATIONAL RED SHIFTS IN HF

1. J.M. Hutson, J. Chem. Phys. 96, 6752 (1992) 2. F.M. Tao, and W. Klemperer, J. Chem. Phys. 101, 1129 (1994) 3. S. Liu, Z. Bacic, J.W. Moskowitz, and K.E. Schmidt, J. Chem. Phys. 100, 7166 (1994); 101, 6359 (1994); 101,Author Institution: Moscow State University, Moscow, 119899 GSP, RUSSIA.Molecular dynamics calculations have been carried out in order to simulate vibrational red shifts for the HF molecule coupled to argon clusters $Ar_{n} (n = 1-62)$. The interaction potential for each Ar-H-F trimer has been constructed following the ideas of the diatomics-in-molecules approach. If both neutral and ionic states of hydrogen and fluorine are taken into account, the triatomic PES incorporating non-additive contributions is consistent with the surfaces described $previously^{1,2}$. Combined with the conventional Ar-Ar interaction potentials, molecular dynamics treatment leads to correct vibrational red shifts for HF induced by argon $clusters^{3}$. These calculations manifest directly the importance of many-body effects for an adequate prediction of properties of matrix-isolated molecules