Interplay of electric field effects and vibrational polarization in ArnHF clusters

Model potential, rigorous dynamics calculations have been performed for argon atoms clustered about hydrogen fluoride under the influence of a static external electric field. The difference in a clusterʹs energy with ground and vibrationally excited hydrogen fluoride is the red-shift in the HF infrared fundamental frequency. As a probe of the response of the surroundings and the coupling to the field, this was followed as a function of external field strength. Mutual polarization effects are less than the small vibrational effects found; however, an important qualitative difference is found once the HF is surrounded by argon atoms in the Ar12HF cluster.