Abstract
This Account describes now to combine experimental observations of gas-phase reactions with reliable theoretical model calculations. Examples from the author's work on protonated molecules are used to illustrate this. The need for careful observation of metastable ion decomposition characteristics of protonated molecules and Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) investigations of the proton transfer step in which a protonated molecule is formed is emphasized. A broad range of theoretical methods is used to model the observed kinetics, energetics and dynamics of unimolecular and biomolecular reactions of molecule ions. For small and medium-sized systems, state-of-the-art theoretical methods provide quantitative predictions.
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