PROTON AFFINITIES OF RARE-GASES

Density functional theory and large Gaussian basis sets were employed in the studies of the molecular ions HeH+, NeH+, and ArH+. The calcula ted proton affinities of 42, 49-51, and 90-92 kcal/mol for the three r are gases He, Ne, and Ar agree reasonably well with the experimental v alues of 42, 49, and 88 kcal/mol. Spectroscopic constants for the ions were evaluated and compared with other accurate values.