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

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

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 s...

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Veröffentlicht in:The Journal of chemical physics 2005-05, Vol.122 (19), p.194311
Hauptverfasser: Buchachenko, A A, Tscherbul, T V, Kłos, J, Szcześniak, M M, Chałasiński, G, Webb, R, Viehland, L A
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container_end_page
container_issue 19
container_start_page 194311
container_title The Journal of chemical physics
container_volume 122
creator Buchachenko, A A
Tscherbul, T V
Kłos, J
Szcześniak, M M
Chałasiński, G
Webb, R
Viehland, L A
description 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.
doi_str_mv 10.1063/1.1900085
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title Interaction potentials of the RG-I anions, neutrals, and cations (RG = He, Ne, Ar)
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