Abstract
We present a general procedure, based on the Holstein–Herring method, for calculating exactly the leading term in the exponentially small exchange energy splitting between two asymptotically degenerate states of a diatomic molecule or molecular ion. The general formulae we have derived are shown to reduce correctly to the previously known exact results for the specific cases of the lowest Σ and Π states of H+2. We then apply our general formulae to calculate the exchange energy splittings between the lowest states of the diatomic alkali cations K+2, Rb+2 and Cs+2, which are isovalent to H+2. Our results are found to be in very good agreement with the best available experimental data and ab initio calculations.
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