Knowledge Bank

Molecular dynamics calculations have been carried out in order to simulate vibrational red shifts for the HF molecule coupled to argon clusters $Arn(n=1-62)$. 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 $previously1,2$. Combined with the conventional Ar-Ar interaction potentials, molecular dynamics treatment leads to correct vibrational red shifts for HF induced by argon $clusters3$. These calculations manifest directly the importance of many-body effects for an adequate prediction of properties of matrix-isolated molecules.