Abstract
AbstractAnalytical representations of potential energy hypersurfaces for the nuclear motion in polyatomic molecules from ab initio theory and experiment are discussed in a general way. The qualification of potential hypersurface representations from ab initio theory regarding the description of experimental data from rovibrational high‐resolution spectroscopy and chemical reaction kinetics is analyzed in more detail for a restricted group of molecules including methane, CH4, ammonia, NH3, H2O2, and (HF)2. Current methods for the derivation of analytical representations of potential energy surfaces as well as some applications are reviewed.
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