Interaction potentials for Br --Rg (Rg=He-Rn): Spectroscopy and transport coefficients 064305

Alexei A. Buchachenko, Jacek Ktos, Matgorzata M. Szczçśniak, Grzegorz Chałasiński, Benjamin R. Gray, Timothy G. Wright, Erin L. Wood, Larry A. Viehland, Enming Qing

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16 Citations (Scopus)

Abstract

High-level ab initio CCSD(T) calculations are performed in order to obtain accurate interaction potentials for the Br - anion interacting with each rare gas (Rg) atom. For the Rg atoms from He to Ar, two approaches are taken. The first one implements a relativistic core potential and an aug-cc-pVQZ basis set for bromine, an aug-cc-pV5Z basis set for Rg, and a set of bond functions placed at the midpoint of the Rg-Br distance. The second one uses the all-electron approximation with aug-cc-pV5Z bases further augmented by an extra diffuse function in each shell. Comparison reveals close similarity between both sets of results, so for Rg atoms from Kr to Rn only the second approach is exploited. Calculated potentials are assessed against the previous empirical, semiempirical, and ab initio potentials, and against available beam scattering data, zero electron kinetic energy spectroscopic data, and various sets of the measured ion mobilities and diffusion coefficients. This multiproperty analysis leads to the conclusion that the present potentials are consistently good for the whole series of Br --Rg pairs over the whole range of internuclear distances covered.

Original languageEnglish
Article number064305
JournalJournal of Chemical Physics
Volume125
Issue number6
DOIs
Publication statusPublished - 2006
Externally publishedYes

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