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Modelling light diatomics trapped in rare gas matrices: H2, HD and D2 in Ar, Kr and Xe

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Abstract

The different models allowing the calculations of the rovibrational frequency shifts with respect to the free molecule of a molecular impurity embedded in a rare gas crystal are reviewed. It is shown that models which account for the translational motion of the impurity yield reliable results, the effects of the rare-gas translation seem to be less important. The different models currently used are described in detail and the computational procedures are discussed. Finally, it is shown that for heteronuclear diatomics, the translation-rotation coupling could play an important role.

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Authors and Affiliations

  1. Dynamiques des Intéractions Moléculaires (URP271), Université Pierre et Marie Curie, 4 Place Jussieu, 75230, Paris Cedex, France

    B. Silvi

  2. Laboratoire de Photophysique Moléculaire du CNRS, Université Paris Sud, Bâtiment 213, 91405, Orsay, France

    V. Chandrasekharan

  3. Laboratoire de Spectrochimie Moléculaire (URA508), Université Pierre et Marie Curie, 4 Place Jussieu, 75230, Paris Cedex, France

    M. E. Alikhani

  4. Physics Department, Colorado State University, 80523, Fort Collins, CO, USA

    R. D. Etters

Authors
  1. B. Silvi
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  2. V. Chandrasekharan
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  3. M. E. Alikhani
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  4. R. D. Etters
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Silvi, B., Chandrasekharan, V., Alikhani, M.E. et al. Modelling light diatomics trapped in rare gas matrices: H2, HD and D2 in Ar, Kr and Xe. J Math Chem 10, 275–302 (1992). https://doi.org/10.1007/BF01169178

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