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Predictions of Spectra for Van der Waals Molecules

  • David C Clary
  • Charusita Chakravarty
  • Andrew R Tiller
Part of the NATO ASI Series book series (NSSB, volume 227)

Abstract

Predictions are presented of spectra for excitation of the Van der Waals rovibrational modes in ArHC1, ArHCN, H2DF, ArOH and NeC2H4. For ArHCN, H2DF and ArOH the potential energy surfaces used in the spectral computations have been obtained from CEPA calculations with large basis sets. Comparisons with experiment illustrate the power and usefulness of ab initio methods in predicting spectra for Van der Waals molecules. The results also demonstrate that predictions of spectra can now be made for Van der Waals molecules more complicated than the complexes of atoms with closed-shell diatomics.

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Copyright information

© Plenum Press, New York 1990

Authors and Affiliations

  • David C Clary
    • 1
  • Charusita Chakravarty
    • 1
  • Andrew R Tiller
    • 1
  1. 1.Department of ChemistryUniversity of CambridgeCambridgeUK

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