Interaction potentials of the RG-I anions, neutrals, and cations (RG = He, Ne, Ar) |
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Authors: | Buchachenko A A Tscherbul T V Kłos J Szcześniak M M Chałasiński G Webb R Viehland L A |
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Affiliation: | Laboratory of Molecular Structure and Quantum Mechanics, Department of Chemistry, Moscow State University, Moscow 119992, Russia. alexei@classic.chem.msu.su |
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Abstract: | 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. |
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