ALL-ELECTRON AND EFFECTIVE CORE POTENTIAL STUDIES ON GROUND-STATE ARH+, KRH+ AND XEH+ IONS

Results of extensive all-electron and effective core potential (ECP) a b initio calculations on the ground state properties of ArH+, KrH+ and XeH+ are reported. It is demonstrated that, for the equilibrium dista nce and harmonic frequency, the ECPs combined with a hydrogen basis se t of sufficient size and flexibility lead to an accuracy quite similar to the most sophisticated all-electron treatments. The + VP(s)(2s)(s) hydrogen basis by Latajka and Scheiner is shown to be particularly su itable in this regard. The obtained results are rather promising with respect to future calculations on larger ionic clusters.