Theoretical study of spectroscopic constants and molecular properties of rare gas hydride ions HeH+, NeH+, ArH+, KrH+, XeH+ and RnH+

Abstract

Theoretical calculations have been performed to investigate spectroscopic constants and various molecular properties of rare gas hydride ions HeH+, NeH+, ArH+, KrH+, XeH+ and RnH+ in their ground 1Σ+ state using different basis sets at the QCISD(T)//MP2 level of theory. Some of these systems are potentially important in astrophysics. The calculated values are found in good agreement with the available data. Many data are reported to be first time in literature.