Interaction potentials and transport properties of coinage metal cations in rare gases |
| |
Authors: | Yousef Ahlam Shrestha Shraddha Viehland Larry A Lee Edmond P F Gray Benjamin R Ayles Victoria L Wright Timothy G Breckenridge W H |
| |
Institution: | Division of Science, Chatham University, Pittsburgh, Pennsylvania 15232, USA. |
| |
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-zeta 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. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|