Computational photochemistry/Vibrational control in transition metal complexes

Controlling the outcome of chemical reactions is arguably one of the holy grails of chemical physics. Experiments, done at Sheffield^1,2,3 have shown that it is possible to direct a photophysical process using infrared light, taking a step towards achieving this goal. We are investigating the origins of this effect with a view of predicting the outcome of such experiments. In your project you would develop potential energy surfaces and use them in MCTDH calculations to investigate the dynamics of these processes. Simultaneously, you will also be doing speculative calculations on proposed complexes to ascertain their ability to be controlled vibrationally to guide the experimental work.