Tailoring model Hamiltonians for dihalogen—rare gas matrix problems

摘要: A strategy for reducing the number of electronic states which need to be incorporated into a diatomics-in-molecules description prototypical condensed phase processes is demonstrated. The selection problem-adapted representation based on symmetry properties molecular basis set and its disturbance by external potential due environment. Using \({B \leftarrow X}\) excitation Br2 in solid Argon as an example, we show that energy range accessible via Franck–Condon transition can approximately described 17 instead all 36 valence states. approach shall particularly useful numerical effort semiclassical quantum dynamics simulations.