Reactivity, energetics and molecular structure: A theoretical and experimental approach

Abstract

We study chemical reactivity, energetics, interactions and structure of neutral and ionic species - in the gas phase- of fundamental, biological and technological relevance. For this purpose, we use a number of experimental (Fourier Transform Ion Cyclotron Resonance FT-ICR; calorimetry of combustion; Knudsen's effusion; photoelectron-photoion coincidence spectroscopy PEPICO) and theoretical techniques. The combination of the experimental results with those obtained by means of quantum-mechanic calculations (ab-initio, DFT) allow us to: i) obtain quantitative information on thermodynamic and kinetic of a variety of reactions in the phase gas, ii) determine interesting and novel relationship of reactivity-chemical structure, iii) determine the thermodynamic stability of neutral and ionic species, iv) to discover new species and new types of chemical bonds.