SIMULATIONS OF ARGON-INDUCED VIBRATIONAL RED SHIFTS IN HF
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Date
1995
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Ohio State University
Abstract
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.
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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.
Author Institution: Moscow State University, Moscow, 119899 GSP, RUSSIA.