Fourier transform ion cyclotron resonance (FTICR) mass spectroscopic and computational study of geometric structure, electronic properties, and vibrational dynamics of metal- containing molecular clusters and metal hydrates.

Our current research focus aims to understand the chemical reactivity and dynamics of small metal-containing clusters, neutral molecular clusters, and ion fragments in aqueous environment and earth's atmosphere. Alkali metal ion fragments and hydrated clusters for example play essential role in the oceanic and earth's surface chemistry.

To probe into the reactivity of these molecular systems, presently we focus our experimental efforts on elucidating the structure and electronic properties, e.g. the effect of ligands on charges and electron distribution, of these systems. Our experiment employs high-resolution FTICR mass spectroscopy coupled with the infrared multi-photodissociation (IRMPD) technique. We use the resolving power of our mass spectrometer to trap and mass-select an ion fragment of interest then follow by IRMPD to probe the selected fragment vibrational spectrum. From these data, we can learn about arrangement of charges and geometry of the fragment. Experimental measurements are necessarily assisted by robust quantum chemical calculations, which will allow us to probe further into the reaction elementary processes and identify new reactive species. High-level quantum chemical calculations will be carried out using Gaussian to predict the reactivity of clusters and fragments.