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Proton affinities of rare gases

Kłobukowski M.

Polish Journal of Chemistry

1998

Vol. 72, nr 7S

1472-1478

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