The Bristol & Oxford Chemical Dynamics Group

Applications of VMI to the study of fundamental metal-ligand interactions

I. Fundamental metal-ligand interactions

This SWP will concentrate on applications of VMI to the study of fundamental metal atom / ion -ligand interactions. Such interactions lie at the heart of a range of industrially important processes such as heterogeneous catalysis (e.g., CH, CO, and CC activation), and hydrogen storage with the emphasis on transition metals. Technical challenges involve interfacing laser ablation clusters sources with VMI but we hope to take advantage of developments in PImMS technology to study a range of different cluster sizes simultaneously.

VMI studies of fundamental interactions in metal-ligand and metal clusters

II. Reaction mechanisms involving metal atoms / clusters

For decades, many gas-phase techniques (especially mass spectrometric methods) have been applied to determine the entrance channel details of chemical reactions involving metal atoms / ions / clusters, especially such as activation barriers. By contrast little is known of the final product state distributions. VMI will be applied to determine product state distributions in both unimolecular and bimolecular reactions, the latter using crossed molecular beam techniques. These measurements will give important insights into the dynamics of such reactions and will highlight features such as surface hopping.

All of the experimental work in this SWP will be interpreted with the help of classical and quasi-classical trajectory calculations performed on high quality full-dimensional potential energy surfaces developed under TWP5. The results will provide key data against which to benchmark the theoretical work.

Further Information