Mobility of singly-charged lanthanide cations in rare gases: Theoretical assessment of the state specificity
- Institute of Problems of Chemical Physics RAS, Chernogolovka, Moscow District 142432, Russia and Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow 119991 (Russian Federation)
- Science Department, Chatham University, Pittsburgh, Pennsylvania 15232 (United States)
High quality, ab initio calculations are reported for the potential energy curves governing the interactions of four singly-charged lanthanide ions (Yb{sup +}, Eu{sup +}, Lu{sup +}, and Gd{sup +}) with the rare gases (RG = He–Xe). Scalar-relativistic coupled cluster calculations are used for the first three S-state ions, but for Gd{sup +}({sup 10}D°) it is necessary to take the interaction anisotropy into account with the help of the multi-reference technique. The potential energy curves are used to determine the ion mobility and other transport properties describing the motion of the ions through the dilute RG, both as functions of the temperature, T, in the low-field limit, and at fixed T as functions of the ratio of the electrostatic field strength to the gas number density, E/N. The calculated mobilities are in good agreement with the very limited experimental data that have become available recently. The calculations show a pronounced dependence of the transport properties on the electronic configuration of the ion, as well as a significant effect of the spin-orbit coupling on the transport properties of the Gd{sup +} ion, and predict that state-specific mobilities could be detectable in Gd{sup +}–RG experiments.
- OSTI ID:
- 22253417
- Journal Information:
- Journal of Chemical Physics, Vol. 140, Issue 11; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
In situ formation and characterisation of singly ionised atomic europium in rare gas matrices—Luminescence spectroscopy and MP2 calculations
Gas-Phase Reactions of Doubly Charged Lanthanide Cations with Alkanes and Alkenes. Trends in Metal(2+) Reactivity