Calculation of the matrix shift and center of mass frequency of H2 and D2 dissolved in solid argon, krypton, and xenon

Abstract

Recent experimental and theoretical studies of H₂–inert gas dimer spectra have resulted in highly accurate Lennard‐Jones pair potentials which include the effects of hydrogen bond stretching. We have used these potentials to calculate the matrix shift Δν and the apparent center of mass frequency ν_c.m. for H₂ and D₂ in solid Ar, Kr, and Xe. The static lattice approximation used retains the coupling between the vibrational and the translational motion of the molecule and predicts temperature‐dependent values of Δν and ν_c.m.. Comparison of our results with experiment (where available) yields satisfactory agreement.