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

Abstract

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.