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 νc.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 νc.m.. Comparison of our results with experiment (where available) yields satisfactory agreement.
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