Theoretical vibrational spectrum of (HF)2 in argon matrices

Abstract Argon-induced vibrational frequency shifts for the (HF) 2 dimer embedded into large argon clusters have been computed with the help of molecular dynamics simulations. The potential energy surface for the (HF) 2 · Ar n system has been constructed with a diatomics-in-molecules potential for each ArHF triangle, a point-charge model surface for (HF) 2 and pairwise ArAr interactions. When combining the computed shifts with the frequencies referring to the gas-phase complex (HF) 2 we predict a vibrational spectrum of the dimer in argon matrices which is compared to experimental data.