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An adiabatic model for rare gas–halogen van der Waals complexes: application to HeBr2(B).1Dedicated to Professor Yves G. Smeyers Guillemin on the occasion of his 65th birthday.1

Authors
Journal
Journal of Molecular Structure THEOCHEM
0166-1280
Publisher
Elsevier
Publication Date
Volume
433
Identifiers
DOI: 10.1016/s0166-1280(98)00016-5
Keywords
  • Adiabatic
  • Van Der Waals
  • Vibrational Predissociation
  • Vibrationally Excited States

Abstract

Abstract An adiabatic approach to compute quasibound states of rare gas–halogen van der Waals molecules is presented where the interhalogen vibrational coordinate is considered as the `slow' mode (i.e. it takes the place of the nuclear coordinates in the traditional Born–Oppenheimer separation). Although it might not seem intuitive (as far as the halogen vibrational motion is not slower than the intermolecular one), it is shown that a satisfactory (zero order) picture is provided for those states where the halogen subunit is near dissociation. The method is applied to HeBr2 (B,v), for which experimental data at very high v are available. Results are discussed in light of comparisons with `exact' close-coupling calculations.

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