Structure, Energetics, Reaction Dynamics and Vibrational Spectra of Gaseous Ions

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The general objectives of our research over the next grant period will be to expand the understanding of the nature of inter- and intra-molecular interactions found in the novel bonding environments frequently displayed by gas phase ions and to probe both the unimolecular and bimolecular reaction dynamics of gas phase ions. In order to address these objectives we will use a four-pronged approach combining both experimental and computational studies. The first of the experimental methods used is High Pressure Mass Spectrometry (HPMS), which permits the study of gas-phase ion-molecule reactions and equilibria as a function of temperature. In this way, accurate experimental values of ΔHo and ΔSo can be obtained for these processes leading to an accurate, quantitative understanding of the potential energy landscapes involved. The second experimental approach involves Fourier Transform Ion Cyclotron Resonance Spectrometry (FTICR) which permits confinement of ions in an electromagnetic trap for extremely long periods of time at low pressures. The third technique exploited is Infrared Multiple Photon Dissociation (IRMPD) experiments involving a Free Electron Laser (FEL). Finally, all of our experimental work is accompanied by computational studies using electronic structure methods which greatly aid in the understanding of bonding and energetics as well as in the interpretation of vibrational spectra.