Lecture Thomas la Cour Jansen
|01 juli 2009||FWN-Building 5114.0004, Nijenborgh 4, 9747 AG, Groningen|
|Speaker:||Dr. Thomas la Cour Jansen|
|Title:||State-of-the-art simulations of two-dimensional infrared spectra|
|Date:||Wed Jul 1, 2009|
|Telephone:||+31 50 363 4369|
Two-dimensional infrared spectroscopy (2DIR) is an ultrafast correlation spectroscopy that enables the observation of dynamics on the femto- and pico-second timescales. The technique has been applied to numerous complex systems, such as, proteins, DNA, liquid water, and inorganic metal ligand compounds. The spectra are often congested and hard to interpret. This calls for theoretical methods to aid. I will present the Numerical Integration of the Schrödinger Equation (NISE) method, which allows us to account for effects like population transfer, non-Gaussian fluctuations, chemical exchange, and non-Condon effects. I will show a few examples of simulated spectra and discuss some of the questions one can answer with 2DIR. Finally, I will discuss the remaining shortcomings of the present simulation methods and the prospects to overcome these.
|Laatst gewijzigd:||22 oktober 2012 14:31|