Theoretical vibrational spectrum of (HF)2 in argon matrices

Chem.Phys.Lett., v. 250, p. 226-231 (1996)

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@Arn 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.

Laboratory of Chemical Cybernetics