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Interaction potentials and transport properties of coinage metal cations in rare gases

By Ahlam Yousef, Shradda Shrestha, Larry A. Viehland, Edmond P.F. Lee, Benjamin R. Gray, Victoria L. Ayles and Timothy G. Wright

Abstract

High-level ab initio calculations are performed on the coinage metal cations (Cu+, Ag+, and Au+) interacting with each of the rare gases [Rg (Rg=He to Rn)]. The RCCSD(T) procedure is employed, with basis sets being of approximately quintuple- quality, but with the heavier species using relativistic effective core potentials. The interaction potentials are compared to experimental and theoretical data where they exist. In addition, transport coefficients for the mobility and diffusion of the cations in the rare gases are calculated. The latter have involved a rewriting of some of the programs used, and the required modifications are discussed. The mobility results indicate that, rather than being a rare occurrence, mobility minima may be common phenomena. Finally, a new estimate is put forward for the validity of zero-field mobilities in ion mobility spectrometry

Topics: QD, QC
Year: 2007
OAI identifier: oai:eprints.soton.ac.uk:54410
Provided by: e-Prints Soton

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