Diatomics-in-molecules potential surfaces for the triatomic rare gas halides: Rg2X

Potential energy surfaces have been calculated for the lowest nine electronic states of Ne2F, Ar2F, Kr2F, and Kr2Cl, including spin–orbit coupling. The diatomics-in-molecules (DIM) method used takes advantage of the accurate ab initio potential curves now becoming available for the constituent diatomics. In the case of Ar2F, the DIM results are in close agreement with more elaborate calculations. DIM calculations, for a minimum of effort, supply the potential energy surfaces needed for calculating absorption and emission spectra as well as molecular dynamics.