Title: Interactions in the halide ion-rare gas systems: The F−…He interaction potential
Abstract: In order to explain the differences between the results of the extended Tang-Toennies (ETT) model and the many-body perturbation theory (MBPT) interaction potential for the F−…He system, a refined series of calculations have been carried out. The present fourth-order MBPT data provide support to the correctness of our previous results. Their analysis indicates some deficiencies of the parametrization employed for the determination of ETT interaction potentials in halide ion-rare gas systems. The major factor is found to be the neglect of the electron correlation effects on the valence repulsion in these systems. The present fourth-order MBPT calculations without the basis set superposition correction predict the minimum for the F−…He interaction potential at Rmin = 6.5 au with the interaction energy ΔEmin = −0.37 mhartree. The counterpoise correction applied to those results gives ΔRmin = 6.6 au and ΔEmin = −0.23 mhartree. The latter value of ΔEmin can be considered as an approximate upper bo the interaction energy.
Publication Year: 1989
Publication Date: 1989-03-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 23
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