Interaction potentials of the RG-I anions, neutrals, and cations (RG=He, Ne, Ar)

A. A. Buchachenko, T. V. Tscherbul, J. Kłos, M. M. Szczȩśniak, G. Chałasiński, R. Webb, L. A. Viehland

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36 Citations (Scopus)


Interaction potentials of the iodine atom, atomic cation, and anion with light rare-gas atoms from He to Ar are calculated within the unified ab initio approach using the unrestricted coupled-cluster with singles and doubles and perturbative treatment of triples correlation treatment, relativistic small-core pseudopotential, and an extended basis set. Ab initio points are fit to a flexible analytical function. The calculated potentials are compared with available literature data, assessed in the I- -and I+ -ion mobility calculations and the Ar-I- -anion zero electron kinetic-energy spectra simulations, and analyzed using the correlation rules. The results indicate a high precision of the reported potentials.

Original languageEnglish
Article number194311
JournalJournal of Chemical Physics
Issue number19
Publication statusPublished - 15 May 2005
Externally publishedYes


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